Mrv2206 07082205062D 42 45 0 0 0 0 999 V2000 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -3.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -9.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 12 35 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 5 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 3 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 1 > NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 614.65 > -8.42 > 19 > 13 > 4 > 9 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 17 28 1 0 0 0 0 8 28 1 0 0 0 0 28 29 1 0 0 0 0 6 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > 2 > CNC1C(O)C(OC2C(CC(N)C(OC3OC(CN)CCC3N)C2O)NC(C)=O)OCC1(C)O > 491.59 > -4.17 > 12 > 8 > 3 > 7 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 3 > CNC1C(O)C(OC2C(N)CC(N)C(O)C2O)OCC1(C)O > 321.37 > -3.84 > 9 > 7 > 2 > 3 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 14 25 1 0 0 0 0 8 25 1 0 0 0 0 25 26 1 0 0 0 0 6 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > 4 > CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O > 447.53 > -4.32 > 12 > 8 > 3 > 6 $$$$ Mrv2206 07082205062D 37 39 0 0 0 0 999 V2000 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -3.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0993 -4.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 P 0 0 0 0 0 7 0 0 0 0 0 0 3.2704 -7.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -5.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 18 35 1 0 0 0 0 12 35 1 0 0 0 0 35 36 1 0 0 0 0 10 37 1 0 0 0 0 5 37 1 0 0 0 0 M END > 5 > CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O[PH](O)(=O)=O)C2O)O1 > 557.58 > -6.20 > 14 > 8 > 3 > 9 $$$$ Mrv2206 07082205062D 26 26 0 0 0 0 999 V2000 -5.2520 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 -0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 0.6336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 2.7770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 0.6336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 6 > CC(=O)NC1C(CO)OC(OC(C(O)CN)C(N)C(O)CO)C(O)C1O > 383.40 > -6.00 > 11 > 9 > 1 > 9 $$$$ Mrv2206 07082205062D 22 25 0 0 0 0 999 V2000 2.8119 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 -0.1327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7763 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 1.6440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 2.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 3 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 2 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 14 20 4 0 0 0 0 20 21 4 0 0 0 0 12 21 4 0 0 0 0 21 22 1 0 0 0 0 M CHG 1 5 1 M END > 7 > Cc1c2n(C)c3ccc(O)cc3c2c(C)c2c[n+](C)ccc12 > 291.37 > -0.13 > 1 > 1 > 4 > 0 $$$$ Mrv2206 07082205062D 22 25 0 0 0 0 999 V2000 3.5488 -1.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -0.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4931 1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 0.9577 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5238 1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 10 21 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 1 17 1 M END > 8 > Cc1c2n(C)c3ccc(O)cc3c2c(C)c2c[n+](C)ccc12 > 291.37 > -0.13 > 1 > 1 > 4 > 0 $$$$ Mrv2206 07082205062D 21 24 0 0 0 0 999 V2000 3.4623 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 0.9577 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7763 1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 -0.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 3 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 2 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 12 21 4 0 0 0 0 M CHG 1 6 1 M STY 1 1 DAT M SAL 1 1 14 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 9 > Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+](C)ccc12 > 277.35 > -0.36 > 1 > 2 > 4 > 0 $$$$ Mrv2206 07082205062D 21 24 0 0 0 0 999 V2000 3.4623 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 -0.1327 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7763 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 1.6440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 M CHG 1 6 1 M END > 10 > Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+](C)ccc12 > 277.35 > -0.36 > 1 > 2 > 4 > 0 $$$$ Mrv2206 07082205062D 51 56 0 0 0 0 999 V2000 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 6.1875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.0125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 17 29 2 0 0 0 0 12 29 1 0 0 0 0 10 30 1 0 0 0 0 30 31 2 0 0 0 0 7 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 2 0 0 0 0 5 36 1 0 0 0 0 36 37 2 0 0 0 0 2 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 36 46 1 0 0 0 0 46 47 2 0 0 0 0 3 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 48 51 2 0 0 0 0 M END > 11 > Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(O)(=O)=O)n3)c(c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O > 774.15 > -0.75 > 18 > 7 > 6 > 9 $$$$ Mrv2206 07082205062D 41 45 0 0 0 0 999 V2000 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.0125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 14 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 21 28 4 0 0 0 0 19 29 4 0 0 0 0 11 29 4 0 0 0 0 9 30 4 0 0 0 0 30 31 4 0 0 0 0 2 31 4 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 34 39 4 0 0 0 0 39 40 1 0 0 0 0 30 40 1 0 0 0 0 40 41 2 0 0 0 0 M END > 12 > Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Cl)n3)c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O > 637.42 > 1.39 > 14 > 5 > 5 > 6 $$$$ Mrv2206 07082205062D 40 42 0 0 0 0 999 V2000 4.4449 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -6.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 -6.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -6.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -7.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -5.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -4.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -3.4086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -2.8274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.2485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -0.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -0.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -2.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 -3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 -4.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -4.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -3.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -2.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 6 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 4 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 3 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 13 > CNC1C(O)C(O)C(CO)OC1OC1C(OC2C(O)C(O)C(OC(N)=O)C(O)C2N=C(N)N)OC(C)C1(O)CO > 585.56 > -6.62 > 17 > 12 > 3 > 10 $$$$ Mrv2206 07082205062D 50 51 0 0 0 0 999 V2000 6.4302 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 39 44 1 0 0 0 0 32 44 1 0 0 0 0 44 45 1 0 0 0 0 30 46 1 0 0 0 0 20 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 M END > 14 > NCCCC(N)CC(=O)NCCCC(N)CC(=O)OC1C(OC(N)=O)C(O)C(O)C(OC2OC(CO)C(O)C(N=C(N)N)C2O)C1OC(N)=O > 725.75 > -8.18 > 17 > 13 > 2 > 21 $$$$ Mrv2206 07082205062D 38 41 0 0 0 0 999 V2000 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 14 19 4 0 0 0 0 19 20 4 0 0 0 0 11 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 10 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 4 0 0 0 0 34 35 4 0 0 0 0 25 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 9 37 4 0 0 0 0 37 38 4 0 0 0 0 6 38 4 0 0 0 0 M CHG 1 29 1 M END > 15 > CCN(CC)c1ccc2c(-c3ccc(cc3S(O)(=O)=O)S(O)(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC > 559.67 > 1.25 > 8 > 2 > 4 > 7 $$$$ Mrv2206 07082205062D 34 37 0 0 0 0 999 V2000 0.2295 1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 10 28 1 0 0 0 0 20 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M CHG 4 29 1 30 -1 32 1 33 -1 M END > 16 > OC(=O)c1ccccc1-c1c2cc(c(O[Na])c(O)c2oc2c(Br)c(=O)c(cc12)[N+]([O-])=O)[N+]([O-])=O > 539.18 > 4.10 > 10 > 2 > 4 > 4 $$$$ Mrv2206 07082205062D 35 36 0 0 0 0 999 V2000 4.0573 1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 4 0 0 0 0 17 18 2 0 0 0 0 17 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 11 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 28 32 4 0 0 0 0 32 33 4 0 0 0 0 10 33 4 0 0 0 0 23 33 4 0 0 0 0 M CHG 8 3 -1 14 1 16 -1 27 -1 29 1 31 -1 34 1 35 1 M END > 17 > [Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(c([O-])c(Br)c2oc2c(Br)c(=O)c(cc12)[N+]([O-])=O)[N+]([O-])=O > 624.06 > 4.32 > 9 > 0 > 4 > 3 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 2.1434 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 2 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 6 21 4 0 0 0 0 15 21 4 0 0 0 0 5 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 22 26 4 0 0 0 0 2 26 4 0 0 0 0 M END > 18 > Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 347.33 > 1.94 > 6 > 3 > 4 > 1 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 2 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 10 25 4 0 0 0 0 19 25 4 0 0 0 0 9 26 4 0 0 0 0 2 26 4 0 0 0 0 M END > 19 > Nc1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 347.33 > 2.04 > 6 > 3 > 4 > 1 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 2.1434 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 11 26 1 0 0 0 0 20 26 1 0 0 0 0 M END > 20 > Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 347.33 > 1.94 > 6 > 3 > 4 > 1 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 11 26 1 0 0 0 0 20 26 1 0 0 0 0 M END > 21 > Nc1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 347.33 > 2.04 > 6 > 3 > 4 > 1 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 6 19 1 0 0 0 0 14 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M CHG 1 20 1 M END > 22 > CCN(CC)c1ccc2cc3ccc(cc3oc2c1)=[N+](CC)CC > 323.46 > 0.48 > 2 > 0 > 3 > 5 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 14 20 4 0 0 0 0 20 21 4 0 0 0 0 11 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 9 23 4 0 0 0 0 23 24 4 0 0 0 0 6 24 4 0 0 0 0 M CHG 1 15 1 M END > 23 > CCN(CC)c1ccc2cc3ccc(cc3oc2c1)=[N+](CC)CC > 323.46 > 0.48 > 2 > 0 > 3 > 5 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M CHG 1 18 1 M END > 24 > CN(C)c1ccc2cc3ccc(cc3oc2c1)=[N+](C)C > 267.35 > -0.95 > 2 > 0 > 3 > 1 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 7 19 4 0 0 0 0 19 20 4 0 0 0 0 4 20 4 0 0 0 0 M CHG 1 13 1 M END > 25 > CN(C)c1ccc2cc3ccc(cc3oc2c1)=[N+](C)C > 267.35 > -0.95 > 2 > 0 > 3 > 1 $$$$ Mrv2206 07082205062D 38 41 0 0 0 0 999 V2000 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 2 0 0 0 0 12 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 8 33 1 0 0 0 0 30 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 M CHG 1 34 1 M END > 26 > CCN(CC)c1ccc2c(-c3ccc(cc3S(O)(=O)=O)S(O)(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC > 559.67 > 1.25 > 8 > 2 > 4 > 7 $$$$ Mrv2206 07082205062D 37 40 0 0 0 0 999 V2000 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -0.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 17 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 M CHG 1 33 1 M END > 27 > CCOC(=O)c1ccccc1-c1c2cc(C)c(cc2oc2cc(c(C)cc12)=[N+](CC)CC)N(CC)CC > 499.67 > 3.18 > 3 > 0 > 4 > 8 $$$$ Mrv2206 07082205062D 37 40 0 0 0 0 999 V2000 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 4 0 0 0 0 23 24 4 0 0 0 0 13 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 4 0 0 0 0 34 35 1 0 0 0 0 34 36 4 0 0 0 0 36 37 4 0 0 0 0 12 37 4 0 0 0 0 26 37 4 0 0 0 0 M CHG 1 18 1 M END > 28 > CCOC(=O)c1ccccc1-c1c2cc(C)c(cc2oc2cc(c(C)cc12)=[N+](CC)CC)N(CC)CC > 499.67 > 3.18 > 3 > 0 > 4 > 8 $$$$ Mrv2206 07082205062D 33 36 0 0 0 0 999 V2000 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 14 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 10 33 2 0 0 0 0 6 33 1 0 0 0 0 M CHG 1 28 1 M END > 29 > CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC > 443.57 > 1.78 > 4 > 1 > 4 > 6 $$$$ Mrv2206 07082205062D 33 36 0 0 0 0 999 V2000 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 10 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 23 29 4 0 0 0 0 29 30 4 0 0 0 0 20 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 9 32 4 0 0 0 0 32 33 4 0 0 0 0 6 33 4 0 0 0 0 M CHG 1 24 1 M END > 30 > CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC > 443.57 > 1.78 > 4 > 1 > 4 > 6 $$$$ Mrv2206 07082205062D 42 49 0 0 0 0 999 V2000 0.4125 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -4.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 5 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 15 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 26 35 1 0 0 0 0 20 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 19 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 18 42 1 0 0 0 0 M CHG 1 39 1 M END > 31 > OS(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)S(Cl)(=O)=O > 626.16 > 0.87 > 7 > 1 > 8 > 3 $$$$ Mrv2206 07082205062D 42 49 0 0 0 0 999 V2000 1.8414 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 20 24 2 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 11 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 26 37 1 0 0 0 0 37 38 2 0 0 0 0 29 38 1 0 0 0 0 33 38 1 0 0 0 0 7 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 39 42 2 0 0 0 0 M CHG 1 18 1 M END > 32 > OS(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)S(Cl)(=O)=O > 626.16 > 0.87 > 7 > 1 > 8 > 3 $$$$ Mrv2206 07082205062D 38 41 0 0 0 0 999 V2000 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 0.3020 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 14 19 4 0 0 0 0 19 20 4 0 0 0 0 11 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 10 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 4 0 0 0 0 34 35 4 0 0 0 0 25 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 9 37 4 0 0 0 0 37 38 4 0 0 0 0 6 38 4 0 0 0 0 M CHG 2 24 -1 29 1 M END > 34 > CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(O)(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC > 558.66 > 1.25 > 8 > 1 > 4 > 7 $$$$ Mrv2206 07082205062D 21 19 0 0 0 0 999 V2000 -0.1350 1.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 2.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 0.5457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 -0.5457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -1.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 -2.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8355 0.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5654 -0.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 0.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 -0.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 35 > [Fe].OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O > 348.09 > -2.37 > 10 > 4 > 0 > 11 $$$$ Mrv2206 07082205062D 36 38 0 0 0 0 999 V2000 1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 17 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 13 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 36 > OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3ccccc3C(=O)c12 > 412.49 > 1.06 > 8 > 6 > 3 > 12 $$$$ Mrv2206 07082205062D 36 38 0 0 0 0 999 V2000 1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 17 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 13 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 37 > OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 > 444.49 > 0.65 > 10 > 8 > 3 > 12 $$$$ Mrv2206 07082205062D 30 32 0 0 0 0 999 V2000 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 30 4 0 0 0 0 11 30 4 0 0 0 0 2 30 1 0 0 0 0 M END > 38 > OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3ccccc3C(=O)c12 > 412.49 > 1.06 > 8 > 6 > 3 > 12 $$$$ Mrv2206 07082205062D 52 57 0 0 1 0 999 V2000 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 -6.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -5.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3832 -7.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -8.6945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3033 -8.6945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8183 -9.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 -7.9099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2637 -7.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -9.3620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -10.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0257 -10.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6931 -10.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4382 -9.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9902 -8.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7353 -7.9643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7972 -8.9204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0521 -9.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5001 -10.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 6 0 0 0 13 11 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 27 1 0 0 0 0 32 33 1 6 0 0 0 29 34 1 1 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 34 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 37 43 1 0 0 0 0 9 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 44 51 1 0 0 0 0 51 52 2 0 0 0 0 4 52 1 0 0 0 0 M END > 39 > Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4ncnc(N)c34)c2cc1C > 771.53 > -4.89 > 19 > 9 > 6 > 12 $$$$ Mrv2206 07082205062D 31 33 0 0 1 0 999 V2000 -5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 13 11 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 9 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 23 30 1 0 0 0 0 30 31 2 0 0 0 0 4 31 1 0 0 0 0 M END > 40 > Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C > 456.35 > -1.20 > 11 > 6 > 3 > 7 $$$$ Mrv2206 07082205062D 27 29 0 0 1 0 999 V2000 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 6 0 0 0 13 11 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 4 27 1 0 0 0 0 M END > 41 > Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C > 376.37 > -0.92 > 9 > 5 > 3 > 5 $$$$ Mrv2206 07082205062D 12 11 0 0 0 0 999 V2000 1.7605 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9039 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.1914 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M CHG 2 9 -1 12 -1 M END > 42 > NC(=N)NC(CC([O-])=O)C([O-])=O > 173.13 > -3.28 > 7 > 3 > 0 > 4 $$$$ Mrv2206 07082205062D 9 8 0 0 0 0 999 V2000 1.2375 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > 43 > NC(N)=NCCC(O)=O > 131.13 > -2.94 > 5 > 3 > 0 > 3 $$$$ Mrv2206 07082205062D 10 9 0 0 0 0 999 V2000 1.0461 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 44 > NC(=N)NCCCC(O)=O > 145.16 > -2.60 > 5 > 4 > 0 > 4 $$$$ Mrv2206 07082205062D 11 10 0 0 0 0 999 V2000 2.9980 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > 45 > NC(=N)NCCCCC(O)=O > 159.19 > -2.16 > 5 > 4 > 0 > 5 $$$$ Mrv2206 07082205062D 11 10 0 0 0 0 999 V2000 2.9980 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > 46 > NC(=N)CCCCCC(O)=O > 158.20 > -1.45 > 4 > 3 > 0 > 6 $$$$ Mrv2206 07082205062D 9 8 0 0 0 0 999 V2000 1.9520 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > 47 > CN(CC(O)=O)C(N)=N > 131.13 > -2.86 > 5 > 3 > 0 > 2 $$$$ Mrv2206 07082205062D 8 8 0 0 0 0 999 V2000 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 0.8843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 48 > CN1CC(=O)N=C1N > 113.12 > -1.46 > 4 > 1 > 1 > 0 $$$$ Mrv2206 07082205062D 12 11 0 0 0 0 999 V2000 1.0461 3.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 3.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 49 > NC(CCCN=C(N)N)C(O)=O > 174.20 > -3.24 > 6 > 4 > 0 > 5 $$$$ Mrv2206 07082205062D 6 5 0 0 0 0 999 V2000 1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 M END > 50 > CCNC(N)=N > 87.13 > -0.60 > 3 > 3 > 0 > 1 $$$$ Mrv2206 07082205062D 7 6 0 0 0 0 999 V2000 1.2375 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 M END > 51 > NC(=N)NC(O)=O > 103.08 > -2.48 > 4 > 4 > 0 > 0 $$$$ Mrv2206 07082205062D 7 6 0 0 0 0 999 V2000 1.2375 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > 52 > NC(=N)NC(N)=O > 102.10 > -1.78 > 3 > 4 > 0 > 0 $$$$ Mrv2206 07082205062D 10 9 0 0 0 0 999 V2000 1.7605 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 53 > NC(CNC(N)=N)C(O)=O > 146.15 > -3.71 > 6 > 5 > 0 > 3 $$$$ Mrv2206 07082205062D 11 10 0 0 0 0 999 V2000 1.0461 3.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > 54 > NN=CNCCC(N)C(O)=O > 160.18 > -4.14 > 6 > 4 > 0 > 4 $$$$ Mrv2206 07082205062D 12 11 0 0 0 0 999 V2000 2.9980 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 55 > NC(=N)NCCCC(O)C(O)=O > 175.19 > -3.03 > 6 > 5 > 0 > 5 $$$$ Mrv2206 07082205062D 12 11 0 0 0 0 999 V2000 1.0461 3.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 3.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 57 > NC(CCON=C(N)N)C(O)=O > 176.18 > -4.25 > 7 > 4 > 0 > 5 $$$$ Mrv2206 07082205062D 29 30 0 0 0 0 999 V2000 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 6 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 5 28 4 0 0 0 0 28 29 4 0 0 0 0 2 29 4 0 0 0 0 M CHG 2 19 1 21 -1 M END > 58 > Cc1ccc2c(cccc2c1)S(=O)(=O)NC(CCCNC(=N)N[N+]([O-])=O)C(O)=O > 423.44 > -0.02 > 9 > 5 > 2 > 8 $$$$ Mrv2206 07082205062D 5 4 0 0 0 0 999 V2000 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M CHG 1 2 1 M END > 59 > C[NH+]=C(N)N > 74.11 > -1.01 > 2 > 3 > 0 > 0 $$$$ Mrv2206 07082205062D 22 22 0 0 0 0 999 V2000 -1.5395 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -3.6020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -2.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -0.7441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 M END > 60 > CCOC(=O)C(CCCNC(N)=N)NC(=O)c1ccccc1 > 306.37 > 0.69 > 5 > 4 > 1 > 9 $$$$ Mrv2206 07082205062D 15 14 0 0 0 0 999 V2000 1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 0.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 61 > CC(=O)NC(CCCN=C(N)N)C(O)=O > 216.24 > -3.37 > 6 > 4 > 0 > 6 $$$$ Mrv2206 07082205062D 4 3 0 0 0 0 999 V2000 1.2375 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > 62 > NC(N)=O > 60.06 > -1.36 > 1 > 2 > 0 > 0 $$$$ Mrv2206 07082205062D 29 36 0 0 0 0 999 V2000 3.4033 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -0.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9971 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7940 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3877 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8044 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 -1.0937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -0.8802 0.0000 Cu 0 3 0 0 0 0 0 0 0 0 0 0 5.4241 -0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9971 -1.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 -2.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -2.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0439 0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 0.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 0.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 12 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 4 28 1 0 0 0 0 28 29 2 0 0 0 0 1 29 1 0 0 0 0 M CHG 1 11 1 M RAD 4 3 2 10 2 12 2 15 2 M END > 63 > C1=Cc2ccc3=CC=C[N]4=c3c2[N](=C1)[Cu+]41[N]2=c3c4=[N]1C=CC=c4ccc3=CC=C2 > 423.96 > 0 > 0 > 8 > 0 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 3.2299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 4.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 4.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 4.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 4.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 5.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 3.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 3.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 8 18 4 0 0 0 0 5 18 4 0 0 0 0 18 19 4 0 0 0 0 2 19 4 0 0 0 0 M END > 64 > Nc1ncc2ncn(C3OC(CO)C(O)C3O)c2n1 > 267.25 > -2.01 > 8 > 4 > 3 > 2 $$$$ Mrv2206 07082205062D 8 7 0 0 0 0 999 V2000 -0.1914 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 M END > 65 > NC(=N)NCC(O)=O > 117.11 > -3.13 > 5 > 4 > 0 > 2 $$$$ Mrv2206 07082205062D 12 11 0 0 0 0 999 V2000 2.9980 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.3184 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M CHG 2 3 1 12 -1 M END > 66 > NC(=[NH2+])NCCCC(O)C([O-])=O > 175.19 > -3.03 > 5 > 4 > 0 > 5 $$$$ Mrv2206 07082205062D 20 19 0 0 0 0 999 V2000 5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 2.7474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 3.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7599 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4743 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1888 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9033 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 3.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3322 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0467 3.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3322 2.7474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7599 4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4743 5.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 5.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 67 > CC(C)CC(N)C(=O)NC(CCCNC(N)=N)C(O)=O > 287.36 > -2.43 > 7 > 6 > 0 > 9 $$$$ Mrv2206 07082205062D 14 13 0 0 0 0 999 V2000 4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 4.0954 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8079 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5224 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 3.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3802 3.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 2.0329 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 7 1 14 1 M END > 68 > CCOC(=O)C([NH3+])CCCNC(N)=[NH2+] > 204.27 > -0.99 > 3 > 4 > 0 > 7 $$$$ Mrv2206 07082205062D 14 13 0 0 0 0 999 V2000 4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 4.0954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5224 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 3.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3802 3.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 2.0329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 69 > CCOC(=O)C(N)CCCNC(N)=N > 202.26 > -0.99 > 5 > 4 > 0 > 7 $$$$ Mrv2206 07082205062D 13 12 0 0 0 0 999 V2000 2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 3.3809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 70 > COC(=O)C(N)CCCNC(N)=N > 188.23 > -1.34 > 5 > 4 > 0 > 6 $$$$ Mrv2206 07082205062D 20 19 0 0 0 0 999 V2000 5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 3.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7599 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7599 4.8099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4743 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1888 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9033 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 3.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3322 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0467 3.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3322 2.7474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 2.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 2.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 71 > CC(C)CC(NC(=O)C(N)CCCNC(N)=N)C(O)=O > 287.36 > -2.43 > 7 > 6 > 0 > 9 $$$$ Mrv2206 07082205062D 24 28 0 0 0 0 999 V2000 -2.0430 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 1 19 1 0 0 0 0 19 20 4 0 0 0 0 3 20 4 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 13 23 4 0 0 0 0 10 23 4 0 0 0 0 8 24 4 0 0 0 0 5 24 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 23 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 24 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 72 > c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)n5)[nH]4)[nH]3 > 310.36 > 4.63 > 2 > 2 > 5 > 0 $$$$ Mrv2206 07082205062D 53 62 0 0 0 0 999 V2000 -3.7477 3.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 3.3245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3644 3.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 2.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 1.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 2.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 1.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 2.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 3.1594 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9029 3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 1.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 0.0457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -1.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 -2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 -3.3245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7477 -3.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -3.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7761 -2.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -2.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -1.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7602 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -0.0457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 -0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 -2.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -3.1594 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9029 -3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 -2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 -1.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 25 23 1 4 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 26 32 4 0 0 0 0 25 33 2 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 33 37 4 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 6 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 39 43 4 0 0 0 0 43 44 1 0 0 0 0 36 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 1 0 0 0 0 48 50 4 0 0 0 0 50 51 4 0 0 0 0 45 51 4 0 0 0 0 5 52 4 0 0 0 0 52 53 4 0 0 0 0 2 53 4 0 0 0 0 M CHG 4 2 1 16 1 29 1 48 1 M END > 73 > C[n+]1ccc(cc1)C1C2C=CC(=N2)C(c2cc[n+](C)cc2)=c2ccc3=C(c4ccc(C(=C5C=CC1=N5)c1cc[n+](C)cc1)n4[Cu]n23)c1cc[n+](C)cc1 > 742.39 > -10.34 > 3 > 0 > 10 > 4 $$$$ Mrv2206 07082205062D 52 60 0 0 0 0 999 V2000 0.2166 2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 1.5808 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5999 1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -0.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 -0.2691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 -0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9118 1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4901 1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2888 1.4156 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8672 2.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5091 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9307 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9663 -1.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -1.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6789 -2.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8793 -2.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 -1.6980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3588 -3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9471 -3.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7422 -3.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 -4.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1237 -5.0683 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.7120 -5.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 -5.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 -4.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -3.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 -4.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5157 -4.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -3.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 -3.2184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 -3.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -3.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -4.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4384 -5.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 -4.9032 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0614 -5.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -4.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 -3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 -1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 -1.7895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 25 23 1 4 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 26 32 4 0 0 0 0 25 33 2 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 33 37 4 0 0 0 0 36 38 2 0 0 0 0 38 39 1 4 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 1 0 0 0 0 42 44 4 0 0 0 0 44 45 4 0 0 0 0 39 45 4 0 0 0 0 38 46 1 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 6 49 1 0 0 0 0 49 50 4 0 0 0 0 46 50 4 0 0 0 0 5 51 4 0 0 0 0 51 52 4 0 0 0 0 2 52 4 0 0 0 0 M CHG 4 2 1 16 1 29 1 42 1 M STY 2 1 DAT 2 DAT M SAL 1 1 37 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 50 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 74 > C[n+]1ccc(cc1)C1C2C=CC(=N2)C(c2cc[n+](C)cc2)=c2ccc([nH]2)=C(c2ccc([nH]2)C(=C2C=CC1=N2)c1cc[n+](C)cc1)c1cc[n+](C)cc1 > 680.86 > -11.82 > 3 > 2 > 9 > 4 $$$$ Mrv2206 07082205062D 53 62 0 0 0 0 999 V2000 -3.7477 3.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 3.3245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3644 3.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 2.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 1.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 2.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 1.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 2.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 3.1594 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9029 3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 1.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 0.0457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -1.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 -2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 -2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 -3.3245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7477 -3.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -3.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7761 -2.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -2.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -1.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7602 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -0.0457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 -0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 -2.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -3.1594 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9029 -3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 -2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 -1.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 2.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 25 23 1 4 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 26 32 4 0 0 0 0 25 33 2 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 33 37 4 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 6 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 39 43 4 0 0 0 0 43 44 1 0 0 0 0 36 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 1 0 0 0 0 48 50 4 0 0 0 0 50 51 4 0 0 0 0 45 51 4 0 0 0 0 5 52 4 0 0 0 0 52 53 4 0 0 0 0 2 53 4 0 0 0 0 M CHG 4 2 1 16 1 29 1 48 1 M END > 75 > C[n+]1ccc(cc1)C1C2C=CC(=N2)C(c2cc[n+](C)cc2)=c2ccc3=C(c4ccc(C(=C5C=CC1=N5)c1cc[n+](C)cc1)n4[Zn]n23)c1cc[n+](C)cc1 > 744.22 > -10.64 > 3 > 0 > 10 > 4 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -2.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 4 0 0 0 0 17 18 2 0 0 0 0 17 19 4 0 0 0 0 2 19 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 19 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 76 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(CO)CC1O > 267.25 > -2.02 > 7 > 4 > 3 > 2 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -2.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 9 15 1 0 0 0 0 5 16 4 0 0 0 0 16 17 2 0 0 0 0 16 18 4 0 0 0 0 2 18 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 18 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 77 > Nc1nc2n(cnc2c(=O)[nH]1)C1CCC(CO)O1 > 251.25 > -1.10 > 6 > 3 > 3 > 2 $$$$ Mrv2206 07082205062D 50 57 0 0 0 0 999 V2000 -3.7105 8.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 7.7839 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.4071 6.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 6.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9783 6.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 6.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 5.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 5.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 5.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 5.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 5.7730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 4.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 4.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 3.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 2.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 2.0711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 2.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.4419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 1.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 0.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 -1.5803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 -0.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 0.0397 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -0.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -1.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 -0.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 -1.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 6.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1037 5.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 5.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8003 4.4636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5325 5.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5444 6.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8359 6.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8478 7.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5681 8.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 8.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8715 9.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8834 10.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 9.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1393 8.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 20 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 23 36 1 0 0 0 0 3 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 37 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 2 50 1 0 0 0 0 44 50 1 0 0 0 0 M CHG 1 2 1 M RAD 2 20 2 23 2 M END > 78 > C[n+]1c(-c2ccc(cc2)C(=O)NCCCNC(=O)C[N]23CC[N]45CC(=O)O[Fe]24(OC(=O)C3)OC(=O)C5)c2cc(N)ccc2c2ccc(N)cc12 > 727.55 > 0 > 0 > 8 > 8 $$$$ Mrv2206 07082205062D 50 57 0 0 0 0 999 V2000 -3.7105 8.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 7.7839 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.4071 6.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 6.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9783 6.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 6.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 5.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 5.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 5.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 5.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 5.7730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 4.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 4.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 3.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 2.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 2.0711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 2.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.4419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 1.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 0.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 -1.5803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 -0.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 0.0397 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -0.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -1.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 -0.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 -1.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 6.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1037 5.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 5.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8003 4.4636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5325 5.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5444 6.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8359 6.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8478 7.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5681 8.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 8.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8715 9.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8834 10.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 9.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1393 8.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 20 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 23 36 1 0 0 0 0 3 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 37 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 2 50 1 0 0 0 0 44 50 1 0 0 0 0 M CHG 1 2 1 M RAD 2 20 2 23 2 M END > 79 > C[n+]1c(-c2ccc(cc2)C(=O)NCCCNC(=O)C[N]23CC[N]45CC(=O)O[Zn]24(OC(=O)C3)OC(=O)C5)c2cc(N)ccc2c2ccc(N)cc12 > 737.09 > 0 > 0 > 8 > 8 $$$$ Mrv2206 07082205062D 20 20 0 0 0 0 999 V2000 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 80 > OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O > 323.13 > 0.88 > 5 > 3 > 1 > 6 $$$$ Mrv2206 07082205062D 20 21 0 0 0 0 999 V2000 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 8 20 1 0 0 0 0 2 20 1 0 0 0 0 M END > 81 > CC1CC(C)C(=O)C(C1)C(O)CC1CC(=O)NC(=O)C1 > 281.35 > 0.90 > 4 > 2 > 2 > 3 $$$$ Mrv2206 07082205062D 72 79 0 0 0 0 999 V2000 3.9302 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -2.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 -2.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -0.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 -0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 -1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -2.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -2.2974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 -0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 1.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 1.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 -1.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 -0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -0.1357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 1.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7699 -0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5632 -0.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 1.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 1.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 1.2841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 1.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 2.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 3.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 3.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 4.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 4.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 4.6432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 5.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5743 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3441 -0.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 -0.3480 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 0.7070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 -0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 -0.3461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3093 -0.2373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6657 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 2.3863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 1.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5042 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0394 0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5744 0.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3832 1.7613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1972 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4930 2.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3365 2.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0422 3.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3528 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0873 -3.1326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 -2.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -2.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 31 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 6 43 1 0 0 0 0 43 44 1 0 0 0 0 9 44 1 0 0 0 0 30 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 3 0 0 0 0 44 47 1 0 0 0 0 47 48 3 0 0 0 0 44 49 1 0 0 0 0 24 49 1 0 0 0 0 27 49 1 0 0 0 0 42 50 1 0 0 0 0 5 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 28 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 25 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 2 0 0 0 0 7 71 1 0 0 0 0 5 72 1 0 0 0 0 M RAD 3 9 2 30 2 43 2 M END > 82 > C(N)(=O)CC1(C2=C(C3=[N]4C(C(C)(CC(N)=O)C3CCC(N)=O)(C)C3C(C(C5=C(C6=[N]7C(C(C)(C)C6CCC(N)=O)=CC(=[N]2[Co]47(C#N)(C#N)N35)C1CCC(N)=O)C)(C)CCC(=O)NCC(C)O)CC(N)=O)C)C > 1,042.14 > 0 > 0 > 8 > 20 $$$$ Mrv2206 07082205062D 93 98 0 0 1 0 999 V2000 -0.8250 -0.0000 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3914 3.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5845 3.5199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0324 2.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2874 2.1222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7353 1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 1.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9903 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4382 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6932 -0.6732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4468 -0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.8448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2731 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4446 0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8315 1.0663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2293 0.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -1.6653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5536 -2.0008 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 8.1057 -1.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1323 -1.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5642 -0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6843 -2.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2718 -2.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8239 -3.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4406 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7731 -5.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1057 -4.5979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4382 -5.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 -5.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6313 -3.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 -2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7522 -1.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4118 -2.7274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3256 -1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 -2.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 -2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -2.0129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 -1.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 -3.5479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6111 -3.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -4.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 -5.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 -4.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 -6.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6932 -5.8675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8862 -6.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7794 -6.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1120 -7.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1982 -7.9934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -6.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5182 -5.8675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0031 -6.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8236 -6.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1591 -5.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9796 -5.6088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6742 -5.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5776 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3845 -3.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8325 -4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4913 -2.4499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1044 -1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8890 -2.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5021 -1.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3306 -0.7938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2868 -1.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3295 4.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8815 4.9176 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.4946 4.3656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2685 5.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4336 5.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1786 6.3153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3940 6.5703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7266 6.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9729 6.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3940 7.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1786 7.6502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6636 6.9828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4886 6.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4336 8.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9487 9.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4336 9.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2182 9.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9327 9.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6471 9.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3616 9.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6471 8.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3616 8.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9327 8.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2182 8.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 6 0 0 0 14 12 1 0 0 0 0 14 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 35 34 1 0 0 0 0 19 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 6 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 37 43 1 0 0 0 0 43 33 1 0 0 0 0 43 44 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 49 30 1 0 0 0 0 49 50 1 1 0 0 0 49 51 1 6 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 49 55 1 0 0 0 0 55 28 1 0 0 0 0 55 56 1 1 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 26 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 64 61 1 0 0 0 0 64 24 1 0 0 0 0 64 65 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 5 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 2 0 0 0 0 71 74 1 0 0 0 0 75 74 1 1 0 0 0 75 76 1 0 0 0 0 76 77 1 6 0 0 0 77 78 1 0 0 0 0 76 79 1 0 0 0 0 80 79 1 0 0 0 0 81 80 1 0 0 0 0 75 81 1 0 0 0 0 81 82 1 6 0 0 0 80 83 1 6 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 92 93 2 0 0 0 0 83 93 1 0 0 0 0 86 93 1 0 0 0 0 M CHG 3 1 3 2 -1 20 -1 M END > 83 > [Co+3].[C-]#N.C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N-]\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)\[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)/C(C)(C)[C@@H]1CCC(N)=O)OP(O)(=O)O[C@H]1[C@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 > 1,356.39 > -2.69 > 17 > 10 > 8 > 26 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 9 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 7 22 4 0 0 0 0 17 22 4 0 0 0 0 M END > 84 > CN(C)CCNc1cc(nc2ccccc12)-c1ccccc1 > 291.40 > 3.66 > 3 > 1 > 3 > 5 $$$$ Mrv2206 07082205062D 37 42 0 0 0 0 999 V2000 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 10 19 4 0 0 0 0 9 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 20 28 4 0 0 0 0 6 28 4 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 5 36 1 0 0 0 0 36 37 1 0 0 0 0 2 37 1 0 0 0 0 M END > 85 > CN1CCN(CC1)c1ccc(-c2ccc3ccccc3n2)c(N2CCN(C)CC2)c1N1CCN(C)CC1 > 499.71 > 4.03 > 7 > 0 > 6 > 4 $$$$ Mrv2206 07082205062D 43 48 0 0 0 0 999 V2000 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 13 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 21 29 4 0 0 0 0 10 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 9 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 7 43 4 0 0 0 0 38 43 4 0 0 0 0 M END > 86 > CN(C)CCNc1cc(nc2ccccc12)-c1ccc(N2CCN(C)CC2)c(N2CCN(C)CC2)c1N1CCN(C)CC1 > 585.85 > 3.52 > 9 > 1 > 6 > 8 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 2 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 2 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 2 13 4 0 0 0 0 13 14 2 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 6 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 9 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 87 > Cn1c2[nH]c(=O)[nH]c2c(=O)n(C)c1=O > 196.17 > -1.10 > 3 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 2 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 11 12 2 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 9 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 88 > Cn1c(=O)[nH]c2nc[nH]c2c1=O > 166.14 > 0.02 > 3 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 2 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 2 12 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 9 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 89 > Cn1c2nc[nH]c2c(=O)[nH]c1=O > 166.14 > -0.99 > 3 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 2 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 2 0 0 0 0 10 12 4 0 0 0 0 5 12 4 0 0 0 0 2 12 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 6 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 9 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 90 > Cn1cnc2[nH]c(=O)[nH]c(=O)c12 > 166.14 > 0.02 > 3 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 17 18 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 2 0 0 0 0 3 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 11 4 0 0 0 0 11 12 2 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 2 17 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 14 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 91 > Cn1c2nc[nH]c2c(=O)n(CCC(O)=O)c1=O > 238.20 > -1.05 > 5 > 2 > 2 > 3 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 2 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 2 0 0 0 0 10 12 4 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 92 > Cn1cnc2n(C)c(=O)[nH]c(=O)c12 > 180.17 > -0.77 > 3 > 1 > 2 > 0 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 2 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 M STY 3 1 DAT 2 DAT 3 DAT M SAL 1 1 3 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 7 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M SAL 3 1 11 M SDT 3 MRV_IMPLICIT_H M SDD 3 0.0000 0.0000 DR ALL 0 0 M SED 3 IMPL_H1 M END > 93 > O=c1[nH]c2nc[nH]c2c(=O)[nH]1 > 152.11 > -0.21 > 3 > 3 > 2 > 0 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 10 19 4 0 0 0 0 19 20 4 0 0 0 0 7 20 4 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 M END > 94 > OC1CCN(Cc2ccc(CN3CCC(O)CC3)cc2)CC1 > 304.43 > 0.49 > 4 > 2 > 3 > 4 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 12 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 5 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 1 27 1 0 0 0 0 M END > 95 > C(CN1CCC(CC1)N1CCCCC1)CN1CCC(CC1)N1CCCCC1 > 376.63 > 2.02 > 4 > 0 > 4 > 6 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 13 25 1 0 0 0 0 9 26 1 0 0 0 0 26 27 1 0 0 0 0 6 27 1 0 0 0 0 4 28 4 0 0 0 0 28 29 4 0 0 0 0 1 29 4 0 0 0 0 M END > 96 > C(CN1CCN(Cc2ccccc2)CC1)CN1CCN(Cc2ccccc2)CC1 > 392.59 > 3.41 > 4 > 0 > 4 > 8 $$$$ Mrv2206 07082205062D 17 18 0 0 0 0 999 V2000 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 M END > 97 > CN1CCN(CCCN2CCN(C)CC2)CC1 > 240.40 > -0.04 > 4 > 0 > 2 > 4 $$$$ Mrv2206 07082205062D 19 20 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 11 18 1 0 0 0 0 7 19 1 0 0 0 0 3 19 1 0 0 0 0 M END > 98 > OCC1CCCN(CCCN2CCCC(CO)C2)C1 > 270.42 > -0.09 > 4 > 2 > 2 > 6 $$$$ Mrv2206 07082205062D 19 20 0 0 0 0 999 V2000 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 M END > 99 > OCC1CCN(CCCN2CCC(CO)CC2)CC1 > 270.42 > -0.17 > 4 > 2 > 2 > 6 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 5.6091 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5620 -4.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 -4.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5532 3.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3602 3.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7727 2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 2.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 15 25 1 0 0 0 0 M END > 100 > C(CN1CCC(CC1)C1=NCCN1)CN1CCC(CC1)C1=NCCN1 > 346.52 > -0.40 > 6 > 2 > 4 > 6 $$$$ Mrv2206 07082205062D 34 38 0 0 0 0 999 V2000 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 13 21 4 0 0 0 0 21 22 4 0 0 0 0 10 22 4 0 0 0 0 8 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 1 0 0 0 0 3 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 1 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 M END > 101 > C(N1CCNCC1)c1ccc(CN2CCN(Cc3ccc(CN4CCNCC4)cc3)CC2)cc1 > 462.69 > 2.30 > 6 > 2 > 5 > 8 $$$$ Mrv2206 07082205062D 15 16 0 0 0 0 999 V2000 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 M END > 102 > C(CC1CCNCC1)CC1CCNCC1 > 210.37 > 1.87 > 2 > 2 > 2 > 4 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 7 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 1 22 1 0 0 0 0 M END > 103 > C(CN1CCN(CCN2CCCCC2)CC1)N1CCCCC1 > 308.51 > 1.78 > 4 > 0 > 3 > 6 $$$$ Mrv2206 07082205062D 34 38 0 0 0 0 999 V2000 2.1434 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 20 27 1 0 0 0 0 27 28 1 0 0 0 0 17 28 1 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 11 30 1 0 0 0 0 8 31 1 0 0 0 0 31 32 1 0 0 0 0 5 32 1 0 0 0 0 4 33 1 0 0 0 0 33 34 1 0 0 0 0 1 34 1 0 0 0 0 M END > 104 > C(CN1CCN(CCN2CCC(CC2)N2CCCCC2)CC1)N1CCC(CC1)N1CCCCC1 > 474.78 > 1.83 > 6 > 0 > 5 > 8 $$$$ Mrv2206 07082205062D 32 36 0 0 0 0 999 V2000 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 3 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 1 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 21 32 1 0 0 0 0 M END > 105 > C(N1CCC(CC1)N1CCCCC1)c1ccc(CN2CCC(CC2)N2CCCCC2)cc1 > 438.70 > 3.61 > 4 > 0 > 5 > 6 $$$$ Mrv2206 07082205062D 32 36 0 0 0 0 999 V2000 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 15 26 1 0 0 0 0 13 27 4 0 0 0 0 27 28 4 0 0 0 0 10 28 4 0 0 0 0 8 29 1 0 0 0 0 29 30 1 0 0 0 0 5 30 1 0 0 0 0 4 31 4 0 0 0 0 31 32 4 0 0 0 0 1 32 4 0 0 0 0 M END > 106 > C(N1CCN(CC1)c1ncccn1)c1ccc(CN2CCN(CC2)c2ncccn2)cc1 > 430.56 > 2.84 > 8 > 0 > 5 > 6 $$$$ Mrv2206 07082205062D 32 36 0 0 0 0 999 V2000 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 3 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 20 31 1 0 0 0 0 18 32 4 0 0 0 0 1 32 4 0 0 0 0 M END > 107 > C(N1CCC(CC1)N1CCCCC1)c1cccc(CN2CCC(CC2)N2CCCCC2)c1 > 438.70 > 3.61 > 4 > 0 > 5 > 6 $$$$ Mrv2206 07082205062D 32 36 0 0 0 0 999 V2000 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 16 27 1 0 0 0 0 14 28 4 0 0 0 0 10 28 4 0 0 0 0 8 29 1 0 0 0 0 29 30 1 0 0 0 0 5 30 1 0 0 0 0 4 31 4 0 0 0 0 31 32 4 0 0 0 0 1 32 4 0 0 0 0 M END > 108 > C(N1CCN(CC1)c1ncccn1)c1cccc(CN2CCN(CC2)c2ncccn2)c1 > 430.56 > 2.84 > 8 > 0 > 5 > 6 $$$$ Mrv2206 07082205062D 30 34 0 0 0 0 999 V2000 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -6.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -7.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -7.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -6.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 3 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 1 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 20 30 1 0 0 0 0 M END > 109 > C(N1CCC(CC1)C1=NCCN1)c1ccc(CN2CCC(CC2)C2=NCCN2)cc1 > 408.59 > 1.19 > 6 > 2 > 5 > 6 $$$$ Mrv2206 07082205062D 15 16 0 0 0 0 999 V2000 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 1 15 1 0 0 0 0 M END > 110 > C(CN1CCCCC1)CN1CCCCC1 > 210.37 > 1.97 > 2 > 0 > 2 > 4 $$$$ Mrv2206 07082205062D 19 20 0 0 0 0 999 V2000 2.8579 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 M END > 111 > N#CC1CCN(CCCN2CCC(CC2)C#N)CC1 > 260.38 > 0.53 > 4 > 0 > 2 > 4 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 3 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 1 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 M END > 112 > C(N1CCNCC1)c1ccc(CN2CCNCC2)cc1 > 274.41 > 0.78 > 4 > 2 > 3 > 4 $$$$ Mrv2206 07082205062D 103110 0 0 1 0 999 V2000 -0.4480 -1.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 -1.2870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2921 -0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -2.0972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 -2.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 -2.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 -3.4474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0882 -2.8371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 -3.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 -4.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -4.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -5.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 -6.0885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -6.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -5.4062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 -5.5984 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 -6.4209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -6.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -7.6764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7239 -8.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1524 -8.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 -7.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -8.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -6.7369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1879 -7.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 -7.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 -7.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 -8.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 -4.8159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -4.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 -4.0111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 -4.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -3.5260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9749 -3.3127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 -2.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 -2.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 -3.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6278 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1376 -3.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9543 -3.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 -2.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7513 -2.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 -0.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -1.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 -1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 -0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 -0.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 0.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 0.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6522 1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 1.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 1.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 1.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 2.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 3.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 3.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 0.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 0.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -4.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -3.9777 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3196 -4.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7136 -3.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 -1.0170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2670 -0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -1.5571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0848 -2.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 -0.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 -1.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -1.5571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7615 -2.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -2.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 -1.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 -2.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 -2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3475 -2.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1510 -2.4502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5772 -3.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 -3.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2771 -3.4592 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3992 -3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9393 -2.6033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6993 -2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6289 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8254 -3.9333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4057 -2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3897 -1.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1280 -2.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8343 -2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5567 -2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2630 -2.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9853 -2.8414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.6917 -2.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0013 -3.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 -0.7469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6970 -1.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 5 1 1 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 17 1 0 0 0 0 24 14 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 29 33 1 0 0 0 0 34 33 1 0 0 0 0 7 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 37 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 55 61 1 0 0 0 0 48 61 1 0 0 0 0 61 62 1 0 0 0 0 15 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 2 0 0 0 0 12 65 1 0 0 0 0 65 66 1 0 0 0 0 67 2 1 0 0 0 0 67 68 1 1 0 0 0 67 69 1 0 0 0 0 69 70 1 1 0 0 0 69 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 74 73 1 0 0 0 0 74 75 1 6 0 0 0 74 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 81 85 1 0 0 0 0 83 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 86 90 1 0 0 0 0 88 91 1 0 0 0 0 91 92 2 0 0 0 0 91 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 97 99 1 0 0 0 0 74100 1 0 0 0 0 100101 1 1 0 0 0 100102 1 0 0 0 0 100103 1 0 0 0 0 M CHG 1 64 1 M RAD 3 15 2 29 2 97 2 M END > 113 > CNC(=O)OC1C(O)C(CO)OC(OC2C(O)C(O)C(CO)OC2O[C@@H]2[C@H](NC(=O)C3=NC4=[N]([Fe](N(C[C@H](N)C(N)=O)[C@H]4CC(N)=O)[N]4=CNC=C24)C([NH3+])=C3C)C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc2nc(cs2)-c2nc(cs2)C(=O)NCCC[S](C)C)C1O > 1,485.43 > 0 > 0 > 8 > 30 $$$$ Mrv2206 07082205062D 96101 0 0 0 0 999 V2000 12.1571 -10.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9137 -9.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1510 -8.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1741 -9.6086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0421 -8.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6958 -7.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5869 -6.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2406 -6.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1316 -5.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3690 -5.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7854 -5.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8242 -6.5175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7152 -5.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 -5.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2988 -5.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8436 -4.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0809 -4.2529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4973 -4.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4585 -7.9644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5675 -8.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3302 -9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9839 -8.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4391 -9.9145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7854 -10.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0227 -10.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4539 -9.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3690 -10.6064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 -10.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4973 -9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 -10.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0615 -11.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1898 -10.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0809 -9.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5361 -10.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6451 -11.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7734 -10.6693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1197 -11.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3570 -10.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2480 -10.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7033 -11.3613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 -11.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -11.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -11.6676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1932 -11.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -11.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 -12.0893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -12.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -12.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -13.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -12.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 -13.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 -12.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -13.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 -13.4631 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 -4.3193 -14.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 -12.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -11.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -10.7918 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 -10.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 -10.4336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 -11.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5749 -12.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9913 -12.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8943 -11.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6570 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3108 -11.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2018 -10.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8555 -9.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7466 -8.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4003 -8.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6182 -10.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2720 -9.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7272 -10.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4899 -11.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0734 -11.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1824 -12.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9451 -12.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5988 -11.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3615 -12.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0153 -11.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7779 -12.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4705 -13.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2332 -13.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8167 -13.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9257 -14.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6884 -14.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7973 -15.5760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3421 -14.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0541 -13.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4003 -13.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2406 -11.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2635 -12.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4862 -12.8400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9830 -12.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4492 -11.5056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 6 19 4 0 0 0 0 19 20 4 0 0 0 0 2 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 1 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 48 58 4 0 0 0 0 58 59 4 0 0 0 0 46 59 4 0 0 0 0 45 60 4 0 0 0 0 60 61 4 0 0 0 0 43 61 4 0 0 0 0 37 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 24 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 69 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 67 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 80 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 2 0 0 0 0 85 90 1 0 0 0 0 78 90 1 0 0 0 0 90 91 1 0 0 0 0 65 92 1 0 0 0 0 92 93 4 0 0 0 0 93 94 4 0 0 0 0 94 95 4 0 0 0 0 95 96 4 0 0 0 0 92 96 4 0 0 0 0 M CHG 1 55 1 M STY 1 1 DAT M SAL 1 1 96 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 114 > CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(N)=O)NCC(N)C(N)=O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCC[S+](C)C > 1,415.55 > -9.71 > 28 > 20 > 6 > 36 $$$$ Mrv2206 07082205062D 27 31 0 0 0 0 999 V2000 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -5.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 -5.9614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -6.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 -5.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 -5.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 11 17 4 0 0 0 0 17 18 4 0 0 0 0 8 18 4 0 0 0 0 7 19 4 0 0 0 0 4 19 4 0 0 0 0 3 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 1 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 M END > 115 > C1CN=C(N1)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C1=NCCN1 > 356.43 > 2.75 > 4 > 2 > 5 > 4 $$$$ Mrv2206 07082205062D 35 37 0 0 0 0 999 V2000 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5395 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -5.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -5.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -5.0906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -5.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -5.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 -6.3392 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.7335 -7.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9160 -5.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5811 -6.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 21 31 4 0 0 0 0 31 32 4 0 0 0 0 18 32 4 0 0 0 0 17 33 4 0 0 0 0 14 33 4 0 0 0 0 13 34 4 0 0 0 0 34 35 4 0 0 0 0 10 35 4 0 0 0 0 M CHG 2 2 1 27 1 M END > 116 > C[N+](C)(C)CCNC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(=N)NCC[N+](C)(C)C > 476.67 > -5.64 > 4 > 4 > 3 > 10 $$$$ Mrv2206 07082205062D 37 39 0 0 0 0 999 V2000 0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4125 5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 4.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -5.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -5.0906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -5.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -6.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -7.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -8.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 -8.7727 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2653 -9.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3546 -9.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -8.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 22 33 4 0 0 0 0 33 34 4 0 0 0 0 19 34 4 0 0 0 0 18 35 4 0 0 0 0 15 35 4 0 0 0 0 14 36 4 0 0 0 0 36 37 4 0 0 0 0 11 37 4 0 0 0 0 M CHG 2 2 1 29 1 M END > 117 > C[N+](C)(C)CCCNC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(=N)NCCC[N+](C)(C)C > 504.72 > -5.52 > 4 > 4 > 3 > 12 $$$$ Mrv2206 07082205062D 25 26 0 0 0 0 999 V2000 2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 9 24 1 0 0 0 0 24 25 2 0 0 0 0 6 25 1 0 0 0 0 M CHG 2 2 1 21 1 M END > 118 > NC(=[NH2+])c1ccc(N\N=N\c2ccc(cc2)C(N)=[NH2+])cc1 > 283.34 > 1.76 > 5 > 5 > 2 > 5 $$$$ Mrv2206 07082205062D 21 22 0 0 0 0 999 V2000 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 8 7 1 4 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 14 18 4 0 0 0 0 18 19 4 0 0 0 0 11 19 4 0 0 0 0 7 20 4 0 0 0 0 20 21 4 0 0 0 0 4 21 4 0 0 0 0 M CHG 2 3 1 17 1 M END > 119 > NC(=[NH2+])c1ccc(NN=Nc2ccc(cc2)C(N)=[NH2+])cc1 > 283.34 > 1.76 > 5 > 5 > 2 > 5 $$$$ Mrv2206 07082205062D 33 36 0 0 0 0 999 V2000 3.9220 -1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 -1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -1.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -0.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 0.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6757 1.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1775 0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5871 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0853 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 1.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0386 1.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 2.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 1.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 0.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 0.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 0.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 24 29 1 0 0 0 0 6 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 33 1 0 0 0 0 M END > 120 > CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(O)C(OC(C)=O)C2(C)C32CO2)C=C1C > 466.53 > 1.02 > 6 > 1 > 4 > 9 $$$$ Mrv2206 07082205062D 44 47 0 0 0 0 999 V2000 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0177 -6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8427 -4.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 15 24 4 0 0 0 0 24 25 4 0 0 0 0 12 25 4 0 0 0 0 8 26 4 0 0 0 0 26 27 4 0 0 0 0 5 27 4 0 0 0 0 27 28 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 33 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > 121 > CC1OC(CCC1OC1OC(C)C(C(O)C1O)N(C)C)n1ccc(NC(=O)c2ccc(NC(=O)C(C)(N)CO)cc2)nc1=O > 618.69 > -0.73 > 12 > 6 > 4 > 9 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 -3.0587 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 0.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 4 0 0 0 0 17 18 4 0 0 0 0 10 18 4 0 0 0 0 18 19 4 0 0 0 0 8 19 4 0 0 0 0 7 20 4 0 0 0 0 20 21 4 0 0 0 0 4 21 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 19 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 124 > NC(=N)c1ccc(cc1)-c1cc2ccc(cc2[nH]1)C(N)=N > 277.33 > 1.48 > 4 > 5 > 3 > 3 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 -1.8563 1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 0.4168 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2063 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 -0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -1.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -1.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -1.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -1.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -1.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2688 -1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -1.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0384 0.0000 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 4 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 3 24 4 0 0 0 0 M CHG 2 3 1 25 -1 M END > 125 > [Br-].CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12 > 394.32 > -0.91 > 2 > 2 > 4 > 2 $$$$ Mrv2206 07082205062D 36 39 0 0 0 0 999 V2000 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 6.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 5.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 5 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 3 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 24 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 15 36 4 0 0 0 0 23 36 4 0 0 0 0 M END > 126 > COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(cccc12)C(=O)NCCN(C)C > 507.61 > 2.06 > 7 > 3 > 4 > 8 $$$$ Mrv2206 07082205062D 31 32 0 0 0 0 999 V2000 1.9139 -4.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 -3.4836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -2.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 -2.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -1.4024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -1.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 0.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 0.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 1.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 2.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 2.9045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 4.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 2.9045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 0.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -2.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 -3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -4.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -3.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9825 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 -3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1259 -3.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -4.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 10 19 4 0 0 0 0 19 20 4 0 0 0 0 8 20 4 0 0 0 0 20 21 1 0 0 0 0 4 22 4 0 0 0 0 22 23 4 0 0 0 0 2 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > 127 > Cn1cc(NC(=O)c2cc(NC(=O)CN=C(N)N)cn2C)cc1C(=O)NCCC(N)=N > 430.47 > -3.05 > 8 > 7 > 2 > 9 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5572 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7322 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 2 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 2 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 6 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 14 28 4 0 0 0 0 4 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 2 30 4 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 128 > Cc1cc2nc3c(nc(=O)[nH]c3=O)n(CC(O)C(O)C(O)COP(O)(O)=O)c2cc1C > 456.35 > -1.20 > 11 > 6 > 3 > 7 $$$$ Mrv2206 07082205062D 12 11 0 0 0 0 999 V2000 2.9980 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 3.3809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 129 > NC(CCCNC(N)=O)C(O)=O > 175.19 > -3.93 > 4 > 4 > 0 > 5 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -2.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -3.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 -4.5568 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -5.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -4.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -4.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -2.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 130 > Nc1ncnc2n(cnc12)C1OC(COP(O)(O)=O)C(O)C1O > 347.22 > -5.20 > 10 > 5 > 3 > 4 $$$$ Mrv2206 07082205062D 73 80 0 0 0 0 999 V2000 5.1438 10.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 10.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 9.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 9.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 9.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 9.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 9.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 9.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 10.4585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 9.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 8.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 8.7787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 8.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 7.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 8.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 7.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 7.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 8.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 8.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 8.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5983 8.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 1.3951 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 7.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 6.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 10.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 11.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 11.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 12.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 11.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 12.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 39 43 4 0 0 0 0 43 44 4 0 0 0 0 36 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 48 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 35 54 4 0 0 0 0 46 54 4 0 0 0 0 34 55 4 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 55 59 4 0 0 0 0 31 59 4 0 0 0 0 26 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 24 64 1 0 0 0 0 64 65 1 0 0 0 0 22 66 1 0 0 0 0 17 66 1 0 0 0 0 66 67 1 0 0 0 0 5 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 69 72 1 0 0 0 0 2 72 1 0 0 0 0 72 73 1 0 0 0 0 M CHG 2 40 1 58 -1 M END > 131 > CC1C(N)C(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(OC3OC(CNC(=O)c4ccc(c(c4)C([O-])=O)-c4c5ccc(cc5oc5cc(ccc45)=[N+](C)C)N(C)C)C(O)C(O)C3N)C2O)OC(CO)C1O > 1,026.11 > -7.29 > 22 > 12 > 8 > 13 $$$$ Mrv2206 07082205062D 12 12 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M CHG 1 1 1 M END > 132 > [NH3+]C1C(O)C(O)OC(CO)C1O > 180.18 > -3.04 > 5 > 5 > 1 > 1 $$$$ Mrv2206 07082205062D 11 11 0 0 0 0 999 V2000 0.0000 2.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 M CHG 2 1 1 8 1 M END > 133 > [NH3+]CC1OC(O)C([NH3+])CC1O > 164.20 > -2.46 > 3 > 4 > 1 > 1 $$$$ Mrv2206 07082205062D 10 10 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 M CHG 2 1 1 5 1 M END > 134 > [NH3+]C1CC([NH3+])C(O)C(O)C1 > 148.21 > -2.62 > 2 > 4 > 1 > 0 $$$$ Mrv2206 07082205062D 35 37 0 0 0 0 999 V2000 -3.9308 -7.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5952 -6.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -6.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 -5.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7446 -4.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -4.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -3.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -2.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 -2.8554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 -2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 -1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 -0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 0.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 31 4 0 0 0 0 31 32 4 0 0 0 0 18 32 4 0 0 0 0 17 33 4 0 0 0 0 14 33 4 0 0 0 0 13 34 4 0 0 0 0 34 35 4 0 0 0 0 10 35 4 0 0 0 0 M END > 135 > CN(C)CCCNC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(=N)NCCCN(C)C > 474.65 > 2.80 > 6 > 4 > 3 > 12 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -5.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -5.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -5.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -4.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 4 0 0 0 0 21 22 4 0 0 0 0 13 22 4 0 0 0 0 12 23 4 0 0 0 0 9 23 4 0 0 0 0 8 24 4 0 0 0 0 24 25 4 0 0 0 0 5 25 4 0 0 0 0 M END > 136 > CC(C)Nc1ccc(cc1)-c1ccc(o1)-c1ccc(NC(C)C)cc1 > 334.46 > 4.74 > 2 > 2 > 3 > 6 $$$$ Mrv2206 07082205062D 35 37 0 0 0 0 999 V2000 -3.9308 -7.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5952 -6.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -6.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 -5.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7446 -4.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -4.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -3.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -2.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 -2.8554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 -2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 -1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 -0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 1.5731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 0.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 31 4 0 0 0 0 31 32 4 0 0 0 0 18 32 4 0 0 0 0 17 33 4 0 0 0 0 14 33 4 0 0 0 0 13 34 4 0 0 0 0 34 35 4 0 0 0 0 10 35 4 0 0 0 0 M END > 137 > CN(C)CCCNC(=N)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)C(=N)NCCCN(C)C > 475.64 > 2.06 > 7 > 4 > 3 > 12 $$$$ Mrv2206 07082205062D 35 37 0 0 0 0 999 V2000 -3.9308 -7.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5952 -6.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -6.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 -5.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7446 -4.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -4.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -3.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -2.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 -2.8554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 -2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 -1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 -0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 0.4170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 31 4 0 0 0 0 31 32 4 0 0 0 0 18 32 4 0 0 0 0 17 33 4 0 0 0 0 14 33 4 0 0 0 0 13 34 4 0 0 0 0 34 35 4 0 0 0 0 10 35 4 0 0 0 0 M END > 138 > CN(C)CCCNC(=N)c1ccc(cc1)-c1ccc(s1)-c1ccc(cc1)C(=N)NCCCN(C)C > 490.71 > 3.59 > 6 > 4 > 3 > 12 $$$$ Mrv2206 07082205062D 36 38 0 0 0 0 999 V2000 -8.5737 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 22 32 4 0 0 0 0 32 33 4 0 0 0 0 19 33 4 0 0 0 0 18 34 4 0 0 0 0 14 34 4 0 0 0 0 13 35 4 0 0 0 0 35 36 4 0 0 0 0 10 36 4 0 0 0 0 M END > 139 > CN(C)CCCNC(=N)c1ccc(cc1)-c1ccnc(n1)-c1ccc(cc1)C(=N)NCCCN(C)C > 486.67 > 3.29 > 8 > 4 > 3 > 12 $$$$ Mrv2206 07082205062D 35 37 0 0 0 0 999 V2000 -3.9308 -7.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5952 -6.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -6.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 -5.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7446 -4.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -4.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -3.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -2.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 -2.8554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 -2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 -1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 -0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 0.4170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 31 4 0 0 0 0 31 32 4 0 0 0 0 18 32 4 0 0 0 0 17 33 4 0 0 0 0 14 33 4 0 0 0 0 13 34 4 0 0 0 0 34 35 4 0 0 0 0 10 35 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 33 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 140 > CN(C)CCCNC(=N)c1ccc(cc1)-c1ccc([nH]1)-c1ccc(cc1)C(=N)NCCCN(C)C > 473.67 > 2.74 > 6 > 5 > 3 > 12 $$$$ Mrv2206 07082205062D 38 41 0 0 0 0 999 V2000 -10.3890 8.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6354 8.4220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5491 7.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9679 8.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2142 8.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5468 9.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7931 8.7207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1257 9.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2119 10.0261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 8.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7046 9.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 9.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8647 8.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 7.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3965 8.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 7.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 6.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 6.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 6.1695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 5.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 7.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5321 7.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 8.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 23 33 4 0 0 0 0 33 34 4 0 0 0 0 20 34 4 0 0 0 0 34 35 4 0 0 0 0 18 35 4 0 0 0 0 17 36 4 0 0 0 0 14 36 4 0 0 0 0 13 37 4 0 0 0 0 37 38 4 0 0 0 0 10 38 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 35 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 141 > CN(C)CCCNC(=N)c1ccc(cc1)-c1ccc(o1)-c1nc2ccc(cc2[nH]1)C(=N)NCCCN(C)C > 514.68 > 0.97 > 7 > 5 > 4 > 12 $$$$ Mrv2206 07082205062D 12 12 0 0 0 0 999 V2000 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 3 11 4 0 0 0 0 11 12 1 0 0 0 0 M END > 142 > COc1cc(CCN)ccc1O > 167.21 > 0.68 > 3 > 2 > 1 > 3 $$$$ Mrv2206 07082205062D 8 8 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 M END > 143 > Oc1ccccc1O > 110.11 > 1.37 > 2 > 2 > 1 > 0 $$$$ Mrv2206 07082205062D 3 2 0 0 0 0 999 V2000 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 144 > CCN > 45.09 > -0.27 > 1 > 1 > 0 > 0 $$$$ Mrv2206 07082205062D 12 12 0 0 0 0 999 V2000 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 5 12 4 0 0 0 0 M END > 145 > NCC(O)c1ccc(O)c(O)c1 > 169.18 > -0.51 > 4 > 4 > 1 > 2 $$$$ Mrv2206 07082205062D 9 9 0 0 0 0 999 V2000 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 M END > 146 > NCCc1ccccc1 > 121.18 > 1.39 > 1 > 1 > 1 > 2 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 2 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 2 12 4 0 0 0 0 12 13 2 0 0 0 0 M STY 1 1 DAT M SAL 1 1 6 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 147 > Cn1c2nc[nH]c2c(=O)n(C)c1=O > 180.17 > -0.77 > 3 > 1 > 2 > 0 $$$$ Mrv2206 07082205062D 32 37 0 0 0 0 999 V2000 5.5691 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -0.2893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -1.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -2.6067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 -1.7678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 -0.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 -0.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2134 0.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -0.6117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -1.2718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 17 25 4 0 0 0 0 25 26 4 0 0 0 0 15 26 4 0 0 0 0 26 27 4 0 0 0 0 12 27 4 0 0 0 0 11 28 4 0 0 0 0 28 29 4 0 0 0 0 9 29 4 0 0 0 0 29 30 4 0 0 0 0 6 30 4 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 10 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 25 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 148 > CN1CCN(CC1)c1ccc2[nH]c(nc2c1)-c1ccc2nc([nH]c2c1)-c1ccc(O)cc1 > 424.51 > 4.12 > 5 > 3 > 6 > 3 $$$$ Mrv2206 07082205062D 65 71 0 0 0 0 999 V2000 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 31 40 1 0 0 0 0 40 41 1 0 0 0 0 29 42 1 0 0 0 0 23 42 1 0 0 0 0 42 43 1 0 0 0 0 21 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 19 47 1 0 0 0 0 47 48 1 0 0 0 0 14 49 4 0 0 0 0 49 50 4 0 0 0 0 11 50 4 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 10 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 57 61 4 0 0 0 0 61 62 4 0 0 0 0 54 62 1 0 0 0 0 62 63 4 0 0 0 0 63 64 4 0 0 0 0 9 64 4 0 0 0 0 64 65 4 0 0 0 0 6 65 4 0 0 0 0 M CHG 1 58 1 M END > 149 > CCN(CC)c1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCC3OC(OC4C(N)CC(N)C(OC5OC(CO)C(O)C(N)C5O)C4O)C(N)CC3O)c3ccc(cc3oc2c1)=[N+](C)C > 909.03 > -5.83 > 18 > 11 > 7 > 12 $$$$ Mrv2206 07082205062D 54 60 0 0 0 0 999 V2000 10.9164 -5.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5039 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6789 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2664 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4414 -4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6789 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2664 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4414 -2.9684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4414 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2039 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7914 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5539 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5039 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9164 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7414 -4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1539 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7414 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9164 -2.9684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1539 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9789 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3914 -1.5395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3914 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2164 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6289 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2164 -4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6289 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2164 -5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6289 -6.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4539 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8664 -5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8664 -4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6914 -4.3974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4539 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8664 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9789 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3914 -4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 15 28 4 0 0 0 0 27 29 4 0 0 0 0 17 29 4 0 0 0 0 29 30 4 0 0 0 0 20 30 4 0 0 0 0 24 30 4 0 0 0 0 6 31 1 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 42 51 1 0 0 0 0 51 52 1 0 0 0 0 40 53 1 0 0 0 0 34 53 1 0 0 0 0 53 54 1 0 0 0 0 M END > 150 > NC1CC(O)C(CNC(=O)CCCCc2cc3ccc4cccc5ccc(c2)c3c45)OC1OC1C(N)CC(N)C(OC2OC(CO)C(O)C(N)C2O)C1O > 751.88 > -1.18 > 14 > 10 > 7 > 12 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 -2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 16 29 1 0 0 0 0 10 29 1 0 0 0 0 29 30 1 0 0 0 0 8 31 1 0 0 0 0 3 31 1 0 0 0 0 M END > 151 > NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1 > 451.52 > -5.33 > 13 > 9 > 3 > 6 $$$$ Mrv2206 07082205062D 8 8 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 8 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 152 > O=c1cc[nH]c(=O)[nH]1 > 112.09 > -0.86 > 2 > 2 > 1 > 0 $$$$ Mrv2206 07082205062D 8 8 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 153 > Nc1ccnc(=O)[nH]1 > 111.10 > -1.15 > 3 > 2 > 1 > 0 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 15 30 4 0 0 0 0 6 30 4 0 0 0 0 30 31 4 0 0 0 0 3 31 4 0 0 0 0 M END > 154 > COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCN)CCCCN)c2c1 > 444.02 > 2.55 > 6 > 3 > 3 > 13 $$$$ Mrv2206 07082205062D 32 34 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 15 31 4 0 0 0 0 6 31 4 0 0 0 0 31 32 4 0 0 0 0 3 32 4 0 0 0 0 M END > 155 > COc1ccc2nc3cc(Cl)ccc3c(C(=O)NCCN(CCCN)CCCCN)c2c1 > 458.00 > 2.09 > 6 > 3 > 3 > 12 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -2.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -3.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -2.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -3.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -1.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 11 18 1 0 0 0 0 M END > 156 > Nc1ncnc2n(cnc12)C1CC(O)C(CO)O1 > 251.25 > -1.19 > 7 > 3 > 3 > 2 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 2.6062 -3.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 14 20 4 0 0 0 0 11 20 4 0 0 0 0 M END > 157 > COC1C(O)C(CO)OC1n1cnc2c(N)ncnc12 > 281.27 > -1.45 > 8 > 3 > 3 > 3 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -2.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -3.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 158 > Nc1ncnc2n(cnc12)C1OC(CO)CC1O > 251.25 > -1.40 > 7 > 3 > 3 > 2 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 0.5867 -4.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 12 18 4 0 0 0 0 9 18 4 0 0 0 0 8 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 159 > COC1C(CO)OC(C1O)n1cnc2c(N)ncnc12 > 281.27 > -1.45 > 8 > 3 > 3 > 3 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -2.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -3.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 -4.5568 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -4.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -4.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -5.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -5.9545 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 -5.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -6.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -6.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -7.3522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -8.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -7.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 -7.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -2.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 160 > Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O > 507.18 > -5.43 > 14 > 7 > 3 > 8 $$$$ Mrv2206 07082205062D 17 18 0 0 0 0 999 V2000 0.7145 6.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 1.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 4 0 0 0 0 15 16 2 0 0 0 0 15 17 4 0 0 0 0 2 17 4 0 0 0 0 M END > 161 > Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1 > 243.22 > -2.80 > 7 > 4 > 2 > 2 $$$$ Mrv2206 07082205062D 17 18 0 0 0 0 999 V2000 0.7145 6.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 1.6153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 4 0 0 0 0 15 16 2 0 0 0 0 15 17 4 0 0 0 0 2 17 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 17 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 162 > OCC1OC(C(O)C1O)n1ccc(=O)[nH]c1=O > 244.20 > -2.42 > 6 > 4 > 2 > 2 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 2 14 4 0 0 0 0 M END > 163 > Nc1nc(N)c2c(N)c(N)ccc2n1 > 190.21 > -0.62 > 6 > 4 > 2 > 0 $$$$ Mrv2206 07082205062D 23 26 0 0 0 0 999 V2000 -0.2203 -0.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -0.0980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 1.2530 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3820 1.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 1.9800 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5127 -0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 -0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 -1.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 -1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 -2.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 -1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3745 -1.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 -1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8396 -1.3175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3722 -1.9475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9376 -2.6487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -2.4521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 2 14 4 0 0 0 0 14 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 18 22 4 0 0 0 0 17 23 1 0 0 0 0 10 23 1 0 0 0 0 M CHG 2 7 1 9 -1 M STY 3 1 DAT 2 DAT 3 DAT M SAL 1 1 3 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 13 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M SAL 3 1 21 M SDT 3 MRV_IMPLICIT_H M SDD 3 0.0000 0.0000 DR ALL 0 0 M SED 3 IMPL_H1 M END > 164 > [O-][N+](=O)c1cc2[nH]c(=O)c(=O)[nH]c2c2CC(Cc12)c1nn[nH]n1 > 315.25 > 1.16 > 7 > 3 > 4 > 2 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 14 25 1 0 0 0 0 8 25 1 0 0 0 0 25 26 1 0 0 0 0 6 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > 165 > CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)CCC3N)C2O)OCC1(C)O > 449.55 > -3.99 > 12 > 8 > 3 > 6 $$$$ Mrv2206 07082205062D 35 36 0 0 0 0 999 V2000 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8263 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8263 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 4 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 19 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > 166 > CC(O)C(C)C1OC1CC1COC(CC(C)=CC(=O)OCCCCCCCCC(O)=O)C(O)C1O > 500.63 > 2.45 > 8 > 4 > 2 > 17 $$$$ Mrv2206 07082205062D 37 42 0 0 0 0 999 V2000 3.7930 -1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 -2.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1466 -1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 -2.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -1.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 0.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 1.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 2.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 2.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 3.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 3.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 2.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 1.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 2.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 2.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 3.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 2.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 2.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 -0.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 0.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -1.2335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 -1.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 18 25 1 0 0 0 0 14 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 13 31 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 2 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END > 167 > COc1cccc2c1cc1N(C3OC(CO)C(O)C(O)C3O)C(=O)c3cc4OCOc4c2c13 > 455.42 > -0.01 > 9 > 4 > 6 > 3 $$$$ Mrv2206 07082205062D 50 53 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 25 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 8 36 4 0 0 0 0 4 36 4 0 0 0 0 3 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 1 0 0 0 0 39 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 37 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 1 0 0 0 0 47 49 4 0 0 0 0 49 50 4 0 0 0 0 44 50 4 0 0 0 0 2 50 4 0 0 0 0 M CHG 1 2 1 M END > 168 > C[n+]1c(-c2cccc(c2)C(=O)NCCCCCC(=O)NCCC(=O)NC(CCCNC(N)=N)C(O)=O)c2cc(N)ccc2c2ccc(N)cc12 > 684.82 > -5.26 > 10 > 9 > 4 > 17 $$$$ Mrv2206 07082205062D 51 54 0 0 0 0 999 V2000 20.7197 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -2.0625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 32.8657 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 1 0 0 0 0 37 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 35 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 1 0 0 0 0 45 47 4 0 0 0 0 47 48 4 0 0 0 0 42 48 4 0 0 0 0 48 49 4 0 0 0 0 34 49 4 0 0 0 0 49 50 1 0 0 0 0 33 51 4 0 0 0 0 29 51 4 0 0 0 0 M CHG 1 49 1 M END > 169 > COC(=O)C(CCCNC(N)=N)NC(=O)CCNC(=O)CCCCCNC(=O)c1cccc(c1)-c1[n+](C)c2cc(N)ccc2c2ccc(N)cc12 > 698.85 > -3.84 > 9 > 8 > 4 > 18 $$$$ Mrv2206 07082205062D 55 59 0 0 0 0 999 V2000 0.7145 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 20 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 17 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 22 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 23 0 0 -1.4289 -1.6500 0.0000 Pt 0 0 0 0 0 0 0 0 0 1 0 0 -0.6393 -1.8889 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 0 0 -1.2494 -0.7738 0.0000 N 0 0 0 0 0 0 0 0 0 28 0 0 -0.4746 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 34 0 0 -0.8865 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 35 0 0 -1.9483 -0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 29 0 0 -2.5812 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 30 0 0 -3.4839 -0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 31 0 0 -3.8858 -0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 32 0 0 -3.9223 -1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 33 0 0 -3.5362 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 42 0 0 -2.7118 -2.3290 0.0000 N 0 0 0 0 0 0 0 0 0 39 0 0 -2.2734 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 43 0 0 -2.3257 -3.0581 0.0000 C 0 0 0 0 0 0 0 0 0 38 0 0 -1.5012 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 37 0 0 -1.0629 -2.3893 0.0000 N 0 0 0 0 0 0 0 0 0 36 0 0 -0.3170 -2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 40 0 0 -0.3493 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 41 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 16 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 15 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 12 0 0 3.5724 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 11 0 0 3.5724 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 19 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 9 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 10 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 13 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 14 0 0 6.4302 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 18 0 0 6.4302 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 21 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 24 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 25 0 0 8.5737 -1.6500 0.0000 Pt 0 0 0 0 0 0 0 0 0 26 0 0 7.7840 -1.8889 0.0000 Cl 0 0 0 0 0 0 0 0 0 27 0 0 8.3941 -0.7738 0.0000 N 0 0 0 0 0 0 0 0 0 45 0 0 9.0930 -0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 46 0 0 9.7259 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 47 0 0 10.6286 -0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 50 0 0 11.0305 -0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 52 0 0 11.0670 -1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 53 0 0 10.6809 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 55 0 0 9.8565 -2.3290 0.0000 N 0 0 0 0 0 0 0 0 0 51 0 0 9.4181 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 54 0 0 9.4704 -3.0581 0.0000 C 0 0 0 0 0 0 0 0 0 49 0 0 8.6459 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 48 0 0 8.2076 -2.3893 0.0000 N 0 0 0 0 0 0 0 0 0 44 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 25 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 23 37 1 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 42 55 1 0 0 0 0 M CHG 1 26 1 M RAD 2 7 2 20 2 M END > 170 > [H:21][N:18]([CH2:24][CH2:25][Pt:26]1([Cl:27])[NH:45][CH2:46][CH2:47][N:50]([CH3:52])[CH2:53][CH2:55][N:51]([CH3:54])[CH2:49][CH2:48][NH:44]1)[c:8]1[cH:7][cH:5][c:3]2[cH:9][c:10]3[cH:13][cH:14][c:16]([cH:15][c:12]3[n+:11]([H:19])[c:4]2[cH:6]1)[N:17]([H:20])[CH2:22][CH2:23][Pt:1]1([Cl:2])[N:28]([CH3:34])([CH3:35])[CH2:29][CH2:30][N:31]([CH3:32])[CH2:33][CH2:42][N:39]([CH3:43])[CH2:38][CH2:37][N:36]1([CH3:40])[CH3:41] > 1,128.10 > 0 > 0 > 5 > 8 $$$$ Mrv2206 07082205062D 16 18 0 0 0 0 999 V2000 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 M END > 171 > Nc1ccc2cc3ccc(N)cc3nc2c1 > 209.25 > 1.85 > 3 > 2 > 3 > 0 $$$$ Mrv2206 07082205062D 30 33 0 0 0 0 999 V2000 3.5757 -1.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 -1.1201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 -0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 0.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 -0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 1.2096 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4156 1.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 1.5780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 2.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 2.2211 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2232 1.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 2.4355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 3.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 -1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0739 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 1.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 21 30 1 0 0 0 0 M CHG 2 10 1 17 1 M END > 172 > COc1ccc2c3c(ccc2c1)[nH]c1c(C)c[nH+]c(NCCC[NH3+])c31 > 336.44 > 2.55 > 2 > 4 > 4 > 5 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 5.9685 0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3279 1.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 -1.1201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 -0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 1.2096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 1.5780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 1.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 2.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 2.9579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 0.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 -0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 4 0 0 0 0 12 23 4 0 0 0 0 23 24 4 0 0 0 0 10 24 4 0 0 0 0 6 24 4 0 0 0 0 7 25 4 0 0 0 0 3 25 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 11 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 173 > COc1ccc2c3c(ccc2c1)[nH]c1c(C)cnc(NCCCN)c31 > 334.42 > 2.55 > 4 > 3 > 4 > 5 $$$$ Mrv2206 07082205062D 52 60 0 0 0 0 999 V2000 0.0166 -5.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 -4.5244 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6999 -4.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -3.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 -2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -4.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 0.0570 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3423 0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 3.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 4.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 4.5246 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0038 5.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 4.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 -0.1095 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.3548 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1356 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3109 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 8 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 1 0 0 0 0 26 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 32 38 1 0 0 0 0 20 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 39 45 1 0 0 0 0 14 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 46 52 1 0 0 0 0 M CHG 4 2 1 35 1 42 1 49 1 M END > 174 > C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2 > 678.84 > -9.42 > 2 > 2 > 9 > 4 $$$$ Mrv2206 07082205062D 64 72 0 0 0 0 999 V2000 0.0180 -6.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -5.3494 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8416 -5.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 -5.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 -4.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -4.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -3.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 -2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -4.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 0.0700 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1672 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 0.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 3.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 4.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 4.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 4.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 5.3496 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0036 6.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 5.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 5.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 -0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1356 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3109 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 -0.1302 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.1795 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3755 0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 24 28 1 0 0 0 0 26 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 11 33 1 0 0 0 0 33 34 1 0 0 0 0 30 34 1 0 0 0 0 29 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 23 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 17 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 55 60 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 M CHG 4 2 1 41 1 51 1 61 1 M END > 176 > C[N+](C)(C)c1ccc(cc1)-c1c2ccc(n2)c(-c2ccc(cc2)[N+](C)(C)C)c2ccc([nH]2)c(-c2ccc(cc2)[N+](C)(C)C)c2ccc(n2)c(-c2ccc(cc2)[N+](C)(C)C)c2ccc1[nH]2 > 847.17 > -4.54 > 2 > 2 > 9 > 8 $$$$ Mrv2206 07082205062D 38 41 0 0 0 0 999 V2000 -8.3738 -3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7064 -3.0133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7926 -2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9527 -3.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2853 -2.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 -3.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -2.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1105 -3.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 -3.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 -2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 -1.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -1.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 -2.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 4 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 4 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 23 33 4 0 0 0 0 33 34 4 0 0 0 0 20 34 4 0 0 0 0 34 35 4 0 0 0 0 18 35 4 0 0 0 0 17 36 4 0 0 0 0 14 36 4 0 0 0 0 13 37 4 0 0 0 0 37 38 4 0 0 0 0 10 38 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 35 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 178 > CN(C)CCCN=C(N)c1ccc(cc1)-c1ccc(o1)-c1nc2ccc(cc2[nH]1)C(N)=NCCCN(C)C > 514.68 > 1.11 > 7 > 3 > 4 > 12 $$$$ Mrv2206 07082205062D 16 17 0 0 0 0 999 V2000 4.8494 1.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 0.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2783 1.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9928 0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7072 1.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4217 0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1362 1.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2224 2.1742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0294 2.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4419 1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1956 1.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1093 0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7224 -0.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3024 0.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8899 1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 8 16 1 0 0 0 0 M END > 179 > OC(=O)CCCCC1SCC2NC(=O)NC12 > 244.31 > 0.32 > 3 > 3 > 2 > 5 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 4.8946 6.8277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 4.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 3.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 4.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 1.8777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 0.5678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 -0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 -0.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 4.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 6.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 6.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 181 > NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O > 454.48 > -6.43 > 14 > 10 > 3 > 6 $$$$ Mrv2206 07082205062D 45 47 0 0 0 0 999 V2000 -3.5724 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.3033 -1.7605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 -3.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7309 -6.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -4.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9684 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7309 -1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 19 35 1 0 0 0 0 14 35 1 0 0 0 0 35 36 1 0 0 0 0 18 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 12 41 1 0 0 0 0 2 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 M CHG 4 7 1 31 1 37 1 42 1 M END > 182 > NC1CC([NH3+])C(OC2OC(CO)C(O)C([NH3+])C2O)C(O)C1OC1OC(C[NH3+])C(O)CC1[NH3+] > 471.55 > -6.48 > 10 > 10 > 3 > 6 $$$$ Mrv2206 07082205062D 37 39 0 0 0 0 999 V2000 -4.2868 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -7.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -8.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -8.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 -9.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 -9.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -9.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -9.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -9.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 28 35 1 0 0 0 0 35 36 1 0 0 0 0 26 37 1 0 0 0 0 9 37 1 0 0 0 0 M END > 183 > NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2N)C(C1)OC1OC(CO)C(O)C1O > 539.58 > -7.26 > 15 > 11 > 3 > 10 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 -5.1659 -1.4124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -1.4124 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9284 -2.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 0.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2854 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4990 -1.1104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 2 1 23 1 M END > 184 > NC(=[NH2+])c1ccc(cc1)-c1cc2ccc(cc2[nH]1)C(N)=[NH2+] > 279.35 > 1.48 > 2 > 5 > 3 > 3 $$$$ Mrv2206 07082205062D 39 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 -0.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -1.3956 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4823 -2.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 -0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 -0.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 -1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 -0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 -1.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -0.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7692 -1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5228 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0749 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8953 -1.5869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2309 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7460 -0.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0514 -0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4639 -0.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2709 -0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8839 0.3480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7124 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9278 1.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3255 1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2393 2.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9930 2.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1645 3.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9491 3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5622 3.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1206 4.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 2.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1325 1.5355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4680 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3571 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6034 -1.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4319 -2.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6624 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 -2.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2423 -2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 26 31 2 0 0 0 0 31 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 20 34 2 0 0 0 0 34 35 1 0 0 0 0 18 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 2 0 0 0 0 37 38 1 0 0 0 0 12 38 1 0 0 0 0 38 39 1 0 0 0 0 M CHG 1 3 1 M RAD 1 1 2 M END > 185 > [H].Cn1cc(NC=O)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC(N)=[NH2+])n(C)c2)n(C)c1 > 483.53 > -1.08 > 5 > 6 > 3 > 9 $$$$ Mrv2206 07082205062D 33 38 0 0 0 0 999 V2000 6.9777 -3.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -3.1519 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5652 -3.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 -3.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 -1.7230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 1.0335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -0.1225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 27 33 1 0 0 0 0 M CHG 1 2 1 M END > 186 > C[NH+]1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(O)cc1 > 425.51 > 4.12 > 4 > 4 > 6 > 3 $$$$ Mrv2206 07082205062D 52 55 0 0 0 0 999 V2000 -2.8579 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -3.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -9.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 -9.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -9.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 -10.7313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -10.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 -6.1445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -6.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 -8.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -6.6619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 27 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 19 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 14 45 1 0 0 0 0 9 45 1 0 0 0 0 45 46 1 0 0 0 0 7 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 5 51 1 0 0 0 0 51 52 1 0 0 0 0 M END > 200 > NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 614.65 > -8.42 > 19 > 13 > 4 > 9 $$$$ Mrv2206 07082205062D 17 19 0 0 0 0 999 V2000 2.1434 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 11 17 1 0 0 0 0 M CHG 1 2 1 M END > 201 > Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 > 210.26 > 1.85 > 2 > 3 > 3 > 0 $$$$ Mrv2206 07082205062D 29 31 0 0 0 0 999 V2000 -2.1604 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 0.2209 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8101 0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 0.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 -2.4296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 -2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 -1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7806 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 -0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 11 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 2 29 1 0 0 0 0 23 29 1 0 0 0 0 M CHG 1 2 1 M END > 202 > CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12 > 400.97 > 5.15 > 3 > 2 > 3 > 9 $$$$ Mrv2206 07082205062D 35 37 0 0 0 0 999 V2000 -0.6001 -8.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -7.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 -7.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -6.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 -5.9158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 -5.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 -6.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 -5.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8667 -4.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 -4.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -3.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -2.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 -2.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3819 -2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1355 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6876 -2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5081 -2.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9930 -1.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8135 -1.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2751 -1.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 -1.6134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 -3.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 -4.3614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -4.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 -6.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -7.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -8.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -8.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -7.6615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -8.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -7.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 -8.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -7.6615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 -8.8990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 16 20 4 0 0 0 0 20 21 4 0 0 0 0 14 21 4 0 0 0 0 21 22 1 0 0 0 0 10 23 4 0 0 0 0 23 24 4 0 0 0 0 8 24 4 0 0 0 0 24 25 1 0 0 0 0 4 26 4 0 0 0 0 26 27 4 0 0 0 0 2 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > 203 > Cn1cc(NC=O)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC(N)=N)n(C)c2)n(C)c1 > 481.52 > -1.08 > 6 > 6 > 3 > 9 $$$$ Mrv2206 07082205062D 14 14 0 0 0 0 999 V2000 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 4 11 4 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 204 > NC(Cc1ccc(O)c(O)c1)C(O)=O > 197.19 > -1.79 > 5 > 4 > 1 > 3 $$$$ Mrv2206 07082205062D 12 12 0 0 0 0 999 V2000 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 205 > NC(Cc1ccccc1)C(O)=O > 165.19 > -1.18 > 3 > 2 > 1 > 3 $$$$ Mrv2206 07082205062D 15 16 0 0 0 0 999 V2000 2.2428 -2.5916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 7 12 4 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 6 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 206 > NC(Cc1c[nH]c2ccccc12)C(O)=O > 204.23 > -1.09 > 3 > 3 > 2 > 3 $$$$ Mrv2206 07082205062D 13 13 0 0 0 0 999 V2000 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 207 > NC(Cc1ccc(O)cc1)C(O)=O > 181.19 > -1.49 > 4 > 3 > 1 > 3 $$$$ Mrv2206 07082205062D 11 11 0 0 0 0 999 V2000 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 4 11 4 0 0 0 0 M END > 208 > NCCc1ccc(O)c(O)c1 > 153.18 > 0.19 > 3 > 3 > 1 > 2 $$$$ Mrv2206 07082205062D 17 17 0 0 0 0 999 V2000 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 7 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 210 > NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O > 261.17 > -1.13 > 6 > 4 > 1 > 5 $$$$ Mrv2206 07082205062D 10 10 0 0 0 0 999 V2000 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 M END > 211 > NCCc1ccc(O)cc1 > 137.18 > 0.60 > 2 > 2 > 1 > 2 $$$$ Mrv2206 07082205062D 93 98 0 0 0 0 999 V2000 0.0687 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 -0.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 -0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -1.6080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 -2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 -3.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8983 -3.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -3.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 -2.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 -3.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 -3.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 -1.8856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 -1.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 -1.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 -0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 0.3043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 1.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 0.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 2.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 2.2166 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8336 1.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 3.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 2.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7239 3.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5086 3.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1760 2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9297 3.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5086 4.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7239 4.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 5.2922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 5.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 6.6271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6844 6.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 6.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 6.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 6.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 5.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 5.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 5.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6844 5.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2390 3.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 3.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -2.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -2.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -3.2776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 -1.9186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 -4.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 -4.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 -4.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 -5.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -6.0681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 -4.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -4.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 -5.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 -5.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -5.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 -6.5242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 -5.9430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -2.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 -2.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 -2.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8139 -2.8654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 -3.5799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 -1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 -0.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 -0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2666 0.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2666 1.1445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 -0.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 1.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 1.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 2.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 3.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 2.9914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 3.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5739 -0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 8.7489 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3989 0.0000 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 4 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 1 0 0 0 0 45 47 4 0 0 0 0 47 48 1 0 0 0 0 47 49 4 0 0 0 0 49 50 4 0 0 0 0 43 50 4 0 0 0 0 40 50 4 0 0 0 0 39 51 1 0 0 0 0 34 51 1 0 0 0 0 51 52 1 0 0 0 0 19 53 1 0 0 0 0 16 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 14 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 58 64 1 0 0 0 0 12 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 9 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 70 76 1 0 0 0 0 7 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 2 0 0 0 0 5 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 82 85 1 0 0 0 0 3 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 91 92 3 0 0 0 0 M CHG 2 91 -1 93 3 M END > 212 > [Co+3].[C-]#N.CC(CNC(=O)CCC1(C)C(CC(N)=O)C2N=C1C(C)=C1N=C(C=C3NC(=C(C)C4=NC2(C)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C1CCC(N)=O)OP(O)(=O)OC1C(CO)OC(C1O)n1cnc2cc(C)c(C)cc12 > 1,357.40 > -2.12 > 17 > 11 > 8 > 26 $$$$ Mrv2206 07082205062D 33 36 0 0 0 0 999 V2000 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 21 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 12 31 1 0 0 0 0 31 32 2 0 0 0 0 9 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 213 > CN(C)C1C2CC3Cc4c(ccc(O)c4C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O)N(C)C > 457.48 > -3.29 > 9 > 5 > 4 > 3 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 214 > CNC1C(O)C(NC)C2OC3(O)C(OC(C)CC3=O)OC2C1O > 332.35 > -2.24 > 9 > 5 > 3 > 2 $$$$ Mrv2206 07082205062D 36 39 0 0 0 0 999 V2000 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 20 31 1 0 0 0 0 31 32 1 0 0 0 0 20 33 1 0 0 0 0 33 34 1 0 0 0 0 11 34 1 0 0 0 0 18 34 1 0 0 0 0 9 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 215 > CNC1CC(N)C(O)C(OC2OC(CO)C(O)C3OC4(OC23)OC(C(N)CO)C(O)C(O)C4O)C1O > 527.52 > -6.37 > 16 > 11 > 4 > 6 $$$$ Mrv2206 07082205062D 40 42 0 0 0 0 999 V2000 1.8766 -6.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 -5.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 -5.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -4.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2196 -4.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -3.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -3.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 -3.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 -3.0198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -3.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -4.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 -4.7268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -4.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -4.2308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 -5.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 -5.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 -5.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 -4.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -4.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 -5.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -5.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -3.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 -3.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -2.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 -2.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -0.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 0.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 -0.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 1.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 0.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 0.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -4.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 10 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 33 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 32 38 4 0 0 0 0 38 39 1 0 0 0 0 8 40 4 0 0 0 0 4 40 4 0 0 0 0 M END > 216 > CC(O)C1(NC(=O)N(C)C)C(N)C(Nc2cccc(c2)C(C)=O)C(O)(COC(=O)c2c(C)cccc2O)C1(C)O > 558.63 > 0.61 > 9 > 7 > 3 > 9 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 -4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 -4.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 20 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 17 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 4 32 1 0 0 0 0 13 32 1 0 0 0 0 M END > 217 > CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(O)=C(C(N)=O)C1=O > 444.44 > -3.82 > 9 > 6 > 4 > 2 $$$$ Mrv2206 07082205062D 42 45 0 0 1 0 999 V2000 -3.4656 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -0.0616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.1759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -2.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -2.3099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6017 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 -1.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -2.9774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5716 -2.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -3.7311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9005 -4.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -3.8173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2595 -4.5710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.4741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0367 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 6 0 0 0 11 12 1 0 0 0 0 13 10 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 8 1 0 0 0 0 17 18 1 1 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 0 0 0 0 26 23 1 0 0 0 0 26 27 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 33 30 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 28 1 0 0 0 0 37 38 1 1 0 0 0 26 39 1 0 0 0 0 39 21 1 0 0 0 0 39 40 1 6 0 0 0 41 19 1 0 0 0 0 2 41 1 0 0 0 0 41 42 1 1 0 0 0 M END > 218 > N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)C(O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O > 616.62 > -8.20 > 19 > 13 > 4 > 9 $$$$ Mrv2206 07082205062D 111123 0 0 0 0 999 V2000 -10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6451 -7.6799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1300 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5425 -7.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3675 -7.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7800 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6050 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0175 -7.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6050 -8.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8425 -7.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2550 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8425 -6.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0800 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4925 -7.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3175 -7.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.0800 -8.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2550 -8.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8425 -9.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3675 -6.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6225 -5.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9550 -5.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2876 -5.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5425 -6.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6451 -6.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 -6.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -6.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -6.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -5.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 -7.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 -7.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 -8.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -8.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -7.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -6.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 -6.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -5.4856 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6927 -5.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 -4.9553 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5992 -6.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0117 -5.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -5.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0117 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -7.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 -9.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 -9.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -9.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -9.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -10.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -11.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 -11.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -12.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -12.7283 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -12.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0117 -12.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0117 -11.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -11.2993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -10.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0117 -9.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -9.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 -9.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 -9.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 -8.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -7.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -8.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -7.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 -7.6799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 -8.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 20 27 4 0 0 0 0 27 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 33 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 34 35 1 0 0 0 0 11 35 1 0 0 0 0 35 36 1 0 0 0 0 8 36 1 0 0 0 0 36 37 1 0 0 0 0 6 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 4 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 72 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 77 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 70 82 1 0 0 0 0 68 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 87 88 4 0 0 0 0 88 89 1 0 0 0 0 88 90 4 0 0 0 0 90 91 1 0 0 0 0 90 92 4 0 0 0 0 92 93 1 0 0 0 0 92 94 4 0 0 0 0 94 95 1 0 0 0 0 94 96 4 0 0 0 0 87 96 4 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 83 99 1 0 0 0 0 99100 1 0 0 0 0 99101 1 0 0 0 0 66101 1 0 0 0 0 64102 1 0 0 0 0 102103 1 0 0 0 0 102104 1 0 0 0 0 60104 1 0 0 0 0 60105 1 0 0 0 0 105106 1 0 0 0 0 58106 1 0 0 0 0 106107 1 0 0 0 0 106108 1 0 0 0 0 54108 1 0 0 0 0 108109 1 0 0 0 0 52110 1 0 0 0 0 45110 1 0 0 0 0 110111 1 0 0 0 0 M CHG 2 74 1 76 -1 M END > 219 > COCC1OC(OC2OCC3OC4(OC3C2O)OCC(OC(=O)c2c(C)cc(O)cc2O)C2OCOC42)C(OC)C(O)C1OC1OC(C)C(OC)C(OC2OC(C)C3OC4(CC(O)C(OC5CC(OC6CC(C)(C(OC)C(C)O6)[N+]([O-])=O)C(OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)C(C)O5)C(C)O4)OC3(C)C2O)C1O > 1,631.42 > 4.95 > 36 > 8 > 13 > 23 $$$$ Mrv2206 07082205062D 58 60 0 0 0 0 999 V2000 -2.6004 -6.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -5.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 -5.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -4.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 -4.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 -3.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 -2.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5161 -2.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -2.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5161 -0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -2.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -0.7093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -2.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -2.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -3.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -3.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -4.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -4.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -5.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 -4.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 -4.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 -3.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -2.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 -2.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -1.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 -1.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 2.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 2.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 1.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 1.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 3.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 3.5188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 4.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5594 3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 3.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -2.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -3.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 -4.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -1.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9233 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5553 -1.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -2.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 -3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8836 -2.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 4 3 1 4 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 4 0 0 0 17 18 2 0 0 0 0 19 18 1 4 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 4 0 0 0 30 31 2 0 0 0 0 32 31 1 4 0 0 0 32 33 2 0 0 0 0 34 33 1 4 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 1 0 0 0 0 40 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 1 0 0 0 0 44 46 4 0 0 0 0 39 46 4 0 0 0 0 46 47 2 0 0 0 0 29 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 27 50 1 0 0 0 0 50 51 1 0 0 0 0 8 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 6 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 M END > 220 > CCC(C(=O)NCC=CC=C(C)C(OC)C(C)C1OC(C=CC=CC=C(C)C(=O)c2c(O)ccn(C)c2=O)C(O)C1O)C1(O)OC(C=CC=CC)C(C)(C)C(O)C1O > 810.98 > 3.50 > 12 > 7 > 3 > 17 $$$$ Mrv2206 07082205062D 53 53 0 0 0 0 999 V2000 10.7171 -20.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -19.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -19.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -21.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -20.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -21.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -19.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -21.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -18.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -20.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -21.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -20.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 -18.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 -21.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 -21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -21.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -21.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 1 0 0 0 0 47 49 4 0 0 0 0 49 50 4 0 0 0 0 44 50 4 0 0 0 0 25 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 M END > 221 > NCCCCNCCCNC(=O)CNC(=O)CC(O)C(N)CCCC(NC(=O)C(CN)NC(=O)C(O)CNC(=O)CC(N)c1ccc(O)cc1)C(O)=O > 754.89 > -9.92 > 15 > 14 > 1 > 28 $$$$ Mrv2206 07082205062D 40 42 0 0 1 0 999 V2000 -5.7158 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 28 37 1 0 0 0 0 37 38 1 0 0 0 0 26 39 1 0 0 0 0 9 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 222 > NCC[C@H](O)C(=O)NC1CC(OC2CC(CN)C(O)C(O)C2O)C(O)C(OC2CC(CO)C(O)C(N)C2O)C1N > 581.66 > -8.67 > 15 > 13 > 3 > 10 $$$$ Mrv2206 07082205062D 33 35 0 0 0 0 999 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 14 26 1 0 0 0 0 8 26 1 0 0 0 0 26 27 1 0 0 0 0 6 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 3 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 M END > 223 > CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CCC3N)C(C)N)C2O)OC(O)C1(C)O > 479.57 > -4.21 > 13 > 9 > 3 > 6 $$$$ Mrv2206 07082205062D 42 44 0 0 0 0 999 V2000 -3.8743 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.0013 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -5.3625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.7006 -4.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8756 -6.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.4467 -0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2717 -1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 15 31 1 0 0 0 0 10 31 1 0 0 0 0 31 32 1 0 0 0 0 14 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 8 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 6 41 1 0 0 0 0 41 42 1 0 0 0 0 M CHG 3 2 1 27 1 33 1 M END > 224 > NC1CC([NH3+])C(OC2OC(CO)C(O)C([NH3+])C2O)C(O)C1OC1OC(C[NH3+])C(O)C(O)C1O > 487.52 > -7.06 > 12 > 11 > 3 > 6 $$$$ Mrv2206 07082205062D 68 72 0 0 0 0 999 V2000 -2.0367 3.5277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 4.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 4.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 2.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -1.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 -1.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 -3.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 -3.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -2.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 -1.0120 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2260 -0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 -1.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 -1.7657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 -3.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -1.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 -0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 -0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 -1.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8697 -2.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -2.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -3.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 -4.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 -3.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -4.6942 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3521 -4.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 -5.4479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -5.0297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 -0.5973 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.7360 0.1172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 -1.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9110 -1.3118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 1.8777 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8946 2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 2.2902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 1.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.8777 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4492 1.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 1.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 2.5922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 36 45 1 0 0 0 0 45 46 1 0 0 0 0 34 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 26 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 24 54 1 0 0 0 0 19 54 1 0 0 0 0 54 55 1 0 0 0 0 14 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 12 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 9 64 1 0 0 0 0 2 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 M CHG 5 30 1 50 1 56 1 60 1 65 1 M END > 225 > [NH3+]CC1OC(OC2C(CO)OC(OC3C(O)C([NH3+])CC([NH3+])C3OC3OC(CO)C(O)CC3[NH3+])C2O)C([NH3+])C(O)C1OC1OC(CO)C(O)C(O)C1O > 766.81 > -9.39 > 18 > 15 > 5 > 12 $$$$ Mrv2206 07082205062D 60 63 0 0 0 0 999 V2000 -2.9684 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -3.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -9.9128 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7173 -10.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 -9.9991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -9.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0401 -6.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1293 -6.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 -7.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0914 -9.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3413 -8.4342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 -7.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0429 -8.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 -7.4155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -6.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1270 -1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 27 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 25 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 22 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 20 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 15 50 1 0 0 0 0 10 50 1 0 0 0 0 50 51 1 0 0 0 0 8 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 6 55 1 0 0 0 0 55 56 1 0 0 0 0 52 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 M CHG 6 2 1 29 1 38 1 42 1 46 1 57 1 M END > 226 > [NH3+]CC1OC(OC2C(CO)OC(OC3C(O)C([NH3+])CC([NH3+])C3OC3OC(C[NH3+])C(O)C(O)C3[NH3+])C2O)C([NH3+])C(O)C1O > 620.70 > -8.42 > 13 > 13 > 4 > 9 $$$$ Mrv2206 07082205062D 57 60 0 0 0 0 999 V2000 -2.9684 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -3.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -9.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0401 -6.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1293 -6.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 -7.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9666 -9.1592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -9.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 -8.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0429 -8.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 -7.4155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -6.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1270 -1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 22 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 20 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 15 47 1 0 0 0 0 10 47 1 0 0 0 0 47 48 1 0 0 0 0 8 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 6 52 1 0 0 0 0 52 53 1 0 0 0 0 49 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 M CHG 5 2 1 35 1 39 1 43 1 54 1 M END > 227 > [NH3+]CC1OC(OC2C(CO)OC(OC3C(O)C([NH3+])CC([NH3+])C3OC3OC(CO)C(O)C(O)C3[NH3+])C2O)C([NH3+])C(O)C1O > 620.67 > -8.31 > 14 > 13 > 4 > 9 $$$$ Mrv2206 07082205062D 43 45 0 0 0 0 999 V2000 -4.5926 6.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 5.5902 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8946 5.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 4.8757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 4.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 0.5678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -1.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 -0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 4.3527 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2781 4.4959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 3.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 1.8777 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.3071 2.5922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 1.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 1.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 6.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 6.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.3527 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0203 3.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 5.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 10 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 8 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 6 38 1 0 0 0 0 38 39 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 M CHG 4 2 1 27 1 31 1 40 1 M END > 228 > [NH3+]CC1OC(OC2C([NH3+])CC([NH3+])C(O)C2OC2OC(CO)C(O)C2O)C([NH3+])C(O)C1O > 458.51 > -6.43 > 10 > 10 > 3 > 6 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 14 25 1 0 0 0 0 8 25 1 0 0 0 0 25 26 1 0 0 0 0 6 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > 229 > CNC1C(O)C(CC2C(N)CC(N)C(CC3OC(CN)=CCC3N)C2O)OCC1(C)O > 443.59 > -4.40 > 10 > 8 > 3 > 6 $$$$ Mrv2206 07082205062D 40 42 0 0 0 0 999 V2000 4.4449 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -2.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -3.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 -3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 -4.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -4.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -2.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -6.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 -6.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -6.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -7.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -5.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -4.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -3.4086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.2485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -2.8274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -0.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 0.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 17 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 15 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 14 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 M END > 230 > CNC1C(O)C(O)C(CO)OC1OC1C(OC2C(O)C(O)C(NC(N)=N)C(O)C2NC(N)=N)OC(C)C1(O)C=O > 581.58 > -7.19 > 19 > 14 > 3 > 9 $$$$ Mrv2206 07082205062D 53 58 0 0 0 0 999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -7.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -9.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -11.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -11.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 -12.0582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 -12.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -13.3857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 -13.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -13.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 -14.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 -12.9008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 -12.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 -11.7448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7502 -12.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -10.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 -10.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -9.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -9.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 2 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 2 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 6 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 1 0 0 0 0 40 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 39 45 4 0 0 0 0 36 45 4 0 0 0 0 35 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 33 48 1 0 0 0 0 48 49 1 0 0 0 0 14 50 4 0 0 0 0 4 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 2 52 4 0 0 0 0 52 53 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 232 > Cc1cc2nc3c(nc(=O)[nH]c3=O)n(CC(O)C(O)C(O)COP(O)(=O)OP(O)(=O)OCC3OC(C(O)C3O)n3cnc4c(N)ncnc34)c2cc1C > 785.56 > -5.06 > 19 > 9 > 6 > 13 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 1.3222 5.5902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 4.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 3.1152 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7512 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 1.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -0.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -1.0679 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 -1.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1305 -1.5528 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4654 -0.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 0.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 2.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 8 22 4 0 0 0 0 4 22 4 0 0 0 0 M CHG 2 8 1 16 -1 M END > 233 > NC(=O)c1ccc[n+](c1)C1OC(COP(O)([O-])=O)C(O)C1O > 334.22 > -6.24 > 7 > 4 > 2 > 5 $$$$ Mrv2206 07082205062D 39 41 0 0 0 0 999 V2000 5.9555 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2748 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 2.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 3.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 3.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 2.7772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6067 2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 2.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 1.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0049 1.9310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6188 1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4484 0.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4030 1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5734 2.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0169 1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8011 1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8465 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 2.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 2.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 2.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 30 35 1 0 0 0 0 24 35 1 0 0 0 0 30 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 3 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > 234 > CC(C)C(N)C(=O)NCC(C)(C)SCC(=O)OC1CC(C)(C=C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3 > 564.83 > 3.97 > 5 > 3 > 3 > 10 $$$$ Mrv2206 07082205062D 42 45 0 0 0 0 999 V2000 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -3.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -9.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 12 35 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 5 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 3 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 235 > NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 615.63 > -8.31 > 19 > 13 > 4 > 9 $$$$ Mrv2206 07082205062D 52 54 0 0 0 0 999 V2000 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6085 2.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 3.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 3.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 4.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 0.4623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6670 0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 4.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 4.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 11 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 31 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 24 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 3 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 M END > 236 > CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC > 747.96 > 3.24 > 13 > 4 > 3 > 8 $$$$ Mrv2206 07082205062D 27 28 0 0 0 0 999 V2000 -1.6703 2.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 0.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -0.7481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -0.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 4 27 1 0 0 0 0 M END > 237 > CCCC1CC(N(C)C1)C(=O)NC(C(C)Cl)C1OC(SC)C(O)C(O)C1O > 424.98 > 1.04 > 6 > 4 > 2 > 7 $$$$ Mrv2206 07082205062D 14 13 0 0 0 0 999 V2000 4.7586 3.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 3.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7599 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4743 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1888 3.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9033 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3322 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0467 3.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 238 > NCCCNCCCCNCCCN > 202.35 > -1.45 > 4 > 4 > 0 > 11 $$$$ Mrv2206 07082205062D 19 20 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -1.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -2.4373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -3.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 2 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 239 > CC1c2ncn(CC(O)N(C)C)c2C(=O)N(C)C1=O > 266.30 > -0.70 > 5 > 1 > 2 > 3 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -5.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -5.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -6.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -6.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -7.2654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 -6.1130 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 -7.0828 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -0.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 -1.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 -1.8067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 -0.6416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1525 -1.8678 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 8 16 4 0 0 0 0 16 17 4 0 0 0 0 5 17 4 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 24 30 4 0 0 0 0 30 31 4 0 0 0 0 21 31 4 0 0 0 0 M END > 240 > FC(F)(F)Oc1ccc(cc1)N1C(=O)CC(C1=O)c1ccc(NC(=O)C(F)(F)F)cc1 > 446.31 > 4.37 > 4 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 28 32 0 0 0 0 999 V2000 1.9345 2.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 0.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 0.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4721 -0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 -0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 -1.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 -1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 -1.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -2.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -1.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 -0.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 0.7560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 -0.4699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 1.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 2 0 0 0 0 23 27 4 0 0 0 0 27 28 4 0 0 0 0 20 28 4 0 0 0 0 2 28 1 0 0 0 0 M END > 241 > Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3cc(ccc23)N=C=S)c1 > 389.38 > 4.90 > 4 > 2 > 5 > 1 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 0.8838 -2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 1.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 0.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 2.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 2.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6303 1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 4 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 12 18 4 0 0 0 0 4 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 2 24 1 0 0 0 0 M END > 242 > Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1 > 318.33 > 4.35 > 3 > 2 > 4 > 2 $$$$ Mrv2206 07082205062D 30 34 0 0 1 0 999 V2000 4.3128 0.8839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 1.0376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9339 1.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4723 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 -0.2126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7386 -0.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -0.3663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1175 -1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3069 -1.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6559 -1.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 -2.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 0.2588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6618 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 0.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 0.7301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9638 1.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1533 1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 1.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 1.5090 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 4.0465 2.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 -0.1288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7826 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 6 0 0 0 7 5 1 0 0 0 0 7 8 1 6 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 2 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 2 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 17 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 24 30 1 0 0 0 0 M END > 243 > COC(=O)[C@H]1[C@@H](O)CC[C@H]2C[N@@]3(C)CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 > 369.49 > 0 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 0.6159 -2.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 -2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 -3.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -0.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -0.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2828 0.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -0.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5179 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 -2.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 -2.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -2.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 244 > CC(=O)C1C2OC3CC(=O)C(C(C)=O)C(=O)C3(C)C2C(O)CC1O > 338.36 > -0.58 > 7 > 2 > 3 > 2 $$$$ Mrv2206 07082205062D 24 28 0 0 0 0 999 V2000 5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 2 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 12 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 4 0 0 0 0 10 24 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 21 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 245 > O=c1c2ccccc2[nH]c2cc3c(cc12)[nH]c1ccccc1c3=O > 312.33 > 6.43 > 4 > 2 > 5 > 0 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 7 20 1 0 0 0 0 M END > 246 > CN(C)CCCN1c2ccccc2Sc2ccccc12 > 284.42 > 3.93 > 2 > 0 > 3 > 4 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 -3.4236 -2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -1.6761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8525 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5670 -1.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -2.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -1.6761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 -2.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 -2.6681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 0.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 -0.3844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8019 -0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 -0.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -1.7821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 10 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 2 0 0 0 0 15 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 2 0 0 0 0 19 21 4 0 0 0 0 13 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > 247 > CN(CCO)CC(O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12 > 311.34 > -1.85 > 6 > 2 > 2 > 6 $$$$ Mrv2206 07082205062D 43 44 0 0 0 0 999 V2000 1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 22 35 1 0 0 0 0 9 35 1 0 0 0 0 35 36 1 0 0 0 0 5 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > 248 > NCCCN(CCOC1C(CC(N)C(OC2OC(CN)C(O)C(O)C2N)C1O)NC(=O)C(O)CCN)C(=O)C(O)CCN > 624.74 > -9.00 > 16 > 12 > 2 > 17 $$$$ Mrv2206 07082205062D 40 42 0 0 0 0 999 V2000 -7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 28 37 1 0 0 0 0 37 38 1 0 0 0 0 26 39 1 0 0 0 0 10 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 249 > NCCCCNCCOC1C(CC(N)C(OC2OC(CN)C(O)C(O)C2N)C1O)NC(=O)Cc1ccc(N)cc1 > 569.70 > -4.41 > 13 > 10 > 3 > 14 $$$$ Mrv2206 07082205062D 40 42 0 0 0 0 999 V2000 -7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 16 22 4 0 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 28 37 1 0 0 0 0 37 38 1 0 0 0 0 26 39 1 0 0 0 0 10 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 250 > NCCCCNCCOC1C(CC(N)C(OC2OC(CN)C(O)C(O)C2N)C1O)NC(=O)Cc1cccc(N)c1 > 569.70 > -4.41 > 13 > 10 > 3 > 14 $$$$ Mrv2206 07082205062D 35 36 0 0 0 0 999 V2000 -5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 21 34 1 0 0 0 0 8 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > 251 > NCCNCCOC1C(CC(N)C(OC2OC(CN)C(O)C(O)C2N)C1O)NC(=O)C(O)CCN > 509.61 > -7.33 > 14 > 11 > 2 > 13 $$$$ Mrv2206 07082205062D 36 37 0 0 0 0 999 V2000 -5.0013 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 22 35 1 0 0 0 0 9 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 252 > NCCCNCCOC1C(CC(N)C(OC2OC(CN)C(O)C(O)C2N)C1O)NC(=O)C(O)CCN > 523.63 > -7.27 > 14 > 11 > 2 > 14 $$$$ Mrv2206 07082205062D 37 38 0 0 0 0 999 V2000 -5.7158 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 23 36 1 0 0 0 0 10 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > 253 > NCCCCNCCOC1C(CC(N)C(OC2OC(CN)C(O)C(O)C2N)C1O)NC(=O)C(O)CCN > 537.66 > -6.75 > 14 > 11 > 2 > 15 $$$$ Mrv2206 07082205062D 29 30 0 0 0 0 999 V2000 -5.0013 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 15 28 1 0 0 0 0 9 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 254 > NCCCNCCOC1C(N)CC(N)C(OC2OC(CN)C(O)C(O)C2N)C1O > 422.53 > -5.75 > 12 > 9 > 2 > 10 $$$$ Mrv2206 07082205062D 40 43 0 0 0 0 999 V2000 14.0284 -0.9682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8569 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1032 0.1743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1895 0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7770 1.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3290 2.3223 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.0827 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7972 2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5116 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2261 2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9406 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6550 2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6550 3.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3695 1.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0840 2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7985 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5129 2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2274 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9419 2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6563 1.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3708 2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0853 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7998 2.3993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5142 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5142 1.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2287 2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9432 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6576 2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3721 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0866 2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1728 3.2198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29.9798 3.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3923 2.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1460 2.3412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0597 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6728 0.9687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2528 1.3492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8403 2.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9965 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4090 0.4518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 30 38 1 0 0 0 0 7 39 1 0 0 0 0 4 39 1 0 0 0 0 39 40 1 0 0 0 0 2 40 1 0 0 0 0 M END > 255 > N=C1NC2CSC(CCCCC(=O)NCCOCCOCCNC(=O)CCCCC3SCC4NC(=N)NC34)C2N1 > 598.83 > -0.32 > 10 > 8 > 4 > 19 $$$$ Mrv2206 07082205062D 25 26 0 0 0 0 999 V2000 0.3633 -0.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 -0.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 0.2236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3361 2.3716 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 3.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 2.0361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1334 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8478 2.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5623 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2768 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9912 2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7057 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4202 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1347 2.4486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 0.5011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 7 24 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 M END > 256 > NCCOCCOCCNC(=O)CCCCC1SCC2NC(=N)NC12 > 373.52 > -0.92 > 7 > 5 > 2 > 13 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 2 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 9 10 1 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 2 13 4 0 0 0 0 13 14 2 0 0 0 0 M END > 257 > Cn1cnc2n(C)c(=O)n(C)c(=O)c12 > 194.19 > -0.55 > 3 > 0 > 2 > 0 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 -4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 1 0 0 0 0 7 23 1 0 0 0 0 M END > 258 > CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(C)=O > 326.46 > 3.49 > 3 > 0 > 3 > 5 $$$$ Mrv2206 07082205062D 32 34 0 0 0 0 999 V2000 -4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 3 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > 259 > NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O > 467.52 > -6.48 > 14 > 10 > 3 > 6 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 4.4703 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 -1.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 1.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -0.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 2.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 1.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 14 24 1 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 260 > CC(=O)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O > 344.32 > 2.39 > 7 > 2 > 3 > 2 $$$$ Mrv2206 07082205062D 52 54 0 0 0 0 999 V2000 -1.2154 5.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 5.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 4.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 4.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 4.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 3.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 3.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 2.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 2.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 2.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 3.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 3.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 4.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 4.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 5.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 3.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 3.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 2.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 2.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 0.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 -0.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -1.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 -1.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -1.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -1.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 -1.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 -0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 0.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 2.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 2.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2679 3.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9912 3.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5626 3.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 4.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 4.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 4.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 5.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 5.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 11 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 31 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 24 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 3 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 M END > 261 > CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O > 749.00 > 2.44 > 13 > 5 > 3 > 7 $$$$ Mrv2206 07082205062D 59 62 0 0 0 0 999 V2000 9.2856 0.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5577 0.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7348 0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0954 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9183 -0.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2789 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1018 -0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8166 -1.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6331 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8102 -0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -1.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4496 0.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6267 0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 -0.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 1.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3678 2.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 3.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 2.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 3.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8365 2.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 2.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9382 3.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4005 4.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1971 1.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0200 1.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4823 2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1217 2.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5840 3.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2234 4.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4069 3.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8692 4.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5086 4.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6857 4.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3251 5.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6570 5.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7325 6.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7874 6.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4268 7.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8892 7.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7121 7.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5286 8.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9909 9.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6303 9.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8138 9.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 6.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0727 6.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9710 5.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7675 2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5904 2.6094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9510 1.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0528 3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3052 1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 1.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 19 18 1 4 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 26 30 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 43 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 38 53 1 0 0 0 0 36 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 54 58 1 0 0 0 0 32 58 1 0 0 0 0 58 59 1 0 0 0 0 M END > 262 > COC1C(CC(=O)OC(C)CC2OC2C=CC(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(C1O)N(C)C)OC(C)=O > 841.99 > 2.95 > 14 > 2 > 4 > 14 $$$$ Mrv2206 07082205062D 59 62 0 0 0 0 999 V2000 -0.2520 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 0.3799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 1.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 3.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 2.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 3.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -0.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -1.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 -1.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -3.7451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -4.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 -4.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 -2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -1.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 -1.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 -0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 -1.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -1.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 -1.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 -2.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 -3.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 -3.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -4.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -5.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -5.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 -6.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -5.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 -5.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 -4.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -4.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -3.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -1.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7538 -2.1165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 -1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 -2.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 -0.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 12 1 4 0 0 0 13 14 2 0 0 0 0 15 14 1 4 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 17 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 32 36 1 0 0 0 0 3 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 44 53 1 0 0 0 0 42 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 54 58 1 0 0 0 0 38 58 1 0 0 0 0 58 59 1 0 0 0 0 M END > 263 > COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C1O)N(C)C > 843.07 > 2.50 > 15 > 4 > 4 > 11 $$$$ Mrv2206 07082205062D 64 67 0 0 0 0 999 V2000 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 2.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 -1.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 20 29 1 0 0 0 0 18 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 30 34 1 0 0 0 0 14 34 1 0 0 0 0 34 35 1 0 0 0 0 12 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 45 43 1 4 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 49 50 1 4 0 0 0 3 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 59 62 1 0 0 0 0 53 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 M END > 264 > CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC > 916.11 > 2.32 > 17 > 5 > 4 > 13 $$$$ Mrv2206 07082205062D 63 68 0 0 0 0 999 V2000 4.1566 -3.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -3.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 -3.6515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7365 -3.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 -2.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3664 -3.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 -4.7169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4438 -4.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8138 -4.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2975 -5.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9275 -6.3407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7811 -7.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 -7.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 -6.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 -6.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -5.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1427 -3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 -2.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7727 -4.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6347 -3.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6701 -3.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3985 -4.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5950 -5.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3872 -5.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5837 -6.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9881 -6.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1960 -6.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9994 -5.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9311 -3.5719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4966 -2.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6761 -2.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6180 -1.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3943 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5406 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3169 -0.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9106 -0.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1343 -0.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9880 -1.4434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2117 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0654 -2.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5817 -1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7280 -0.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3218 -0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6918 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 1.7527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4318 1.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6144 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2444 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8054 -1.4692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1754 -0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8166 -0.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3991 -1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8664 -1.8457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0589 -1.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 33 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 47 51 4 0 0 0 0 51 52 4 0 0 0 0 44 52 4 0 0 0 0 42 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 57 61 1 0 0 0 0 61 62 1 0 0 0 0 3 62 1 0 0 0 0 62 63 2 0 0 0 0 M END > 265 > CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(cc2)N(C)C)N(C)C(=O)C2CCCN2C1=O)c1ccccc1 > 866.97 > 1.96 > 11 > 4 > 6 > 7 $$$$ Mrv2206 07082205062D 34 37 0 0 0 0 999 V2000 2.1163 -9.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -9.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 -8.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 -8.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -7.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -7.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -6.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -5.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -5.8387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 -4.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 -7.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -8.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 22 30 4 0 0 0 0 19 30 4 0 0 0 0 18 31 1 0 0 0 0 13 31 1 0 0 0 0 31 32 1 0 0 0 0 6 33 4 0 0 0 0 33 34 4 0 0 0 0 3 34 4 0 0 0 0 M END > 266 > COc1ccc(CC(N)C(=O)NC2C(CO)OC(C2O)n2cnc3c(ncnc23)N(C)C)cc1 > 471.52 > -0.30 > 10 > 4 > 4 > 8 $$$$ Mrv2206 07082205062D 109119 0 0 0 0 999 V2000 1.9047 0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8422 -0.0737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 -0.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8148 -0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 -1.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 -2.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9436 -3.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5539 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 -3.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -2.7226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 -1.9167 0.0000 Co 0 3 0 0 0 0 0 0 0 0 0 0 4.0969 -1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 -0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5459 -1.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2450 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2108 -2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0338 -2.1920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3420 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1169 -1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7495 -1.6732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2592 -0.3310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6266 0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8517 -0.0845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7094 -0.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0445 -0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 -0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -4.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8012 -5.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 -5.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 -5.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 -4.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -4.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2618 -4.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5679 -5.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2247 -6.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -5.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 -6.8946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5669 -7.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -8.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 -8.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 -8.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 -9.4399 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 -9.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 -9.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 -10.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 -10.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 -11.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -12.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 -12.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7860 -11.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3222 -11.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1446 -11.3696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6808 -10.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4428 -11.0587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3776 -11.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9451 -12.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7103 -13.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2779 -13.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9080 -13.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6733 -14.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3405 -12.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5753 -12.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8915 -10.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4938 -9.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -2.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 1.1043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 1.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 -2.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 -2.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 -2.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 -2.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -2.1926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1526 -2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 -3.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8370 -3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7391 -4.5751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7137 -3.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5437 -1.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4717 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9447 -0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 2.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4330 2.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5623 3.6874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3194 2.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 1.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 1.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 2.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 3.2014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 3.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 4 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 22 28 4 0 0 0 0 19 28 4 0 0 0 0 18 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 16 31 1 0 0 0 0 31 32 1 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 34 39 1 0 0 0 0 12 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 4 0 0 0 0 61 62 4 0 0 0 0 62 63 4 0 0 0 0 63 64 4 0 0 0 0 64 65 4 0 0 0 0 65 66 1 0 0 0 0 65 67 4 0 0 0 0 67 68 1 0 0 0 0 67 69 4 0 0 0 0 69 70 4 0 0 0 0 63 70 4 0 0 0 0 60 70 4 0 0 0 0 59 71 1 0 0 0 0 54 71 1 0 0 0 0 71 72 1 0 0 0 0 33 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 2 0 0 0 0 2 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 77 83 1 0 0 0 0 73 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 2 0 0 0 0 9 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 2 0 0 0 0 89 95 1 0 0 0 0 7 95 1 0 0 0 0 95 96 1 0 0 0 0 95 97 1 0 0 0 0 5 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 101103 2 0 0 0 0 98104 1 0 0 0 0 3104 1 0 0 0 0 104105 1 0 0 0 0 104106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 107109 2 0 0 0 0 M CHG 1 14 1 M END > 267 > CC(CNC(=O)CCC1(C)C(CC(N)=O)C2N([Co+]CC3OC(C(O)C3O)n3cnc4c(N)ncnc34)C1=C(C)C1=NC(=CC3=NC(=C(C)C4=NC2(C)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C1CCC(N)=O)OP(O)(=O)OC1C(CO)OC(C1O)n1cnc2cc(C)c(C)cc12 > 1,580.62 > -5.51 > 24 > 13 > 11 > 30 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 269 > NC1CC(N)C(OC2OC(CO)C(O)C(O)C2N)C(O)C1O > 323.35 > -5.18 > 10 > 8 > 2 > 3 $$$$ Mrv2206 07082205062D 23 23 0 0 0 0 999 V2000 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 11 1 4 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 2 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 15 22 4 0 0 0 0 22 23 2 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 18 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 21 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 270 > CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O > 361.43 > -2.48 > 5 > 4 > 1 > 8 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 8 28 1 0 0 0 0 28 29 1 0 0 0 0 6 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > 271 > CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(C(C)O)C(O)C(O)C3N)C2O)OCC1(C)O > 496.56 > -5.30 > 14 > 10 > 3 > 6 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 4 0 0 0 0 8 9 2 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 15 26 1 0 0 0 0 14 27 4 0 0 0 0 27 28 4 0 0 0 0 10 28 4 0 0 0 0 2 28 4 0 0 0 0 M END > 272 > Cn1cc(C(O)=O)c(=O)c2cc(N)c(cc12)N1CCN(CC1)c1ccccn1 > 379.42 > 1.12 > 8 > 2 > 4 > 3 $$$$ Mrv2206 07082205062D 40 42 0 0 0 0 999 V2000 4.4449 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -6.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 -6.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -6.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -7.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -5.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -4.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -3.4086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -2.8274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.2485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -0.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -0.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -2.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 -3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 -4.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -4.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -3.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -2.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 6 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 4 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 3 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 273 > CNC1C(O)C(O)C(CO)OC1OC1C(OC2C(O)C(O)C(N=C(N)N)C(O)C2N=C(N)N)OC(C)C1(O)C=O > 581.58 > -7.06 > 19 > 12 > 3 > 9 $$$$ Mrv2206 07082205062D 11 11 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 4 0 0 0 0 2 11 4 0 0 0 0 M END > 274 > Cc1cccc(NCCN)n1 > 151.21 > 0.16 > 3 > 2 > 1 > 3 $$$$ Mrv2206 07082205062D 13 13 0 0 0 0 999 V2000 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 275 > NCCNc1ccc(cn1)N(O)=O > 184.20 > -4.94 > 6 > 4 > 1 > 4 $$$$ Mrv2206 07082205062D 19 20 0 0 0 0 999 V2000 -1.8297 0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 -1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 -2.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 -2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 -3.8675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -3.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3706 -4.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -5.1284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -5.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -5.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 -4.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -2.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 -2.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 -2.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 6 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 4 0 0 0 0 3 19 4 0 0 0 0 M END > 276 > COc1ccc(CN2CCCN(C)CC2)c(OC)c1 > 264.37 > 1.51 > 4 > 0 > 2 > 4 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 -2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 17 23 4 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 M END > 277 > Clc1ccc(CN2CCC(CC2)C(=O)NCCN2CCOCC2)cc1 > 365.90 > 1.81 > 4 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 2.0367 -0.4741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -2.0811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 -3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -0.7221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 M END > 278 > S=C1N(CN2CCCCC2)CCN1CN1CCCCC1 > 296.48 > 2.21 > 2 > 0 > 3 > 4 $$$$ Mrv2206 07082205062D 26 30 0 0 0 0 999 V2000 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -3.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -2.6646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 -2.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 -2.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7166 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0522 -1.5556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7246 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7246 -1.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 7 15 4 0 0 0 0 10 15 4 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 18 26 4 0 0 0 0 21 26 4 0 0 0 0 M END > 279 > C(N1CCN(Cc2cnc3ccccc23)CC1)c1cnc2ccccc12 > 342.45 > 3.14 > 4 > 0 > 5 > 4 $$$$ Mrv2206 07082205062D 19 20 0 0 0 0 999 V2000 1.9592 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 -4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -3.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 M END > 280 > CC1(C)CC(CC(C)(C)N1)NCc1ccccc1O > 262.40 > 1.08 > 3 > 3 > 2 > 3 $$$$ Mrv2206 07082205062D 30 34 0 0 0 0 999 V2000 -1.7505 -6.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -5.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 -4.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 -4.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 -3.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -3.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 -4.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 -4.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -5.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -1.9275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -2.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 0.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 0.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 10 14 4 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 4 0 0 0 0 15 24 4 0 0 0 0 12 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 14 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 281 > OCc1ccc(cc1O)-c1nc(c([nH]1)-c1cnc2ccccc2c1)-c1ccccc1 > 393.45 > 4.57 > 4 > 3 > 5 > 4 $$$$ Mrv2206 07082205062D 15 16 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 9 13 4 0 0 0 0 13 14 4 0 0 0 0 6 14 4 0 0 0 0 14 15 4 0 0 0 0 3 15 4 0 0 0 0 M END > 282 > CNc1ccc2ccc(cc2n1)N(C)C > 201.27 > 2.31 > 3 > 1 > 2 > 2 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 11 12 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 283 > Cc1cc2nc(N)[nH]c2cc1C > 161.21 > 2.14 > 2 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 10 11 0 0 0 0 999 V2000 -0.1712 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 10 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 284 > Nc1nc2ccccc2[nH]1 > 133.15 > 1.11 > 2 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 M END > 285 > Nc1ccc2ccccc2n1 > 144.18 > 1.90 > 2 > 1 > 2 > 0 $$$$ Mrv2206 07082205062D 15 16 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 2 15 4 0 0 0 0 9 15 4 0 0 0 0 M END > 286 > CN(C)c1cc(C)c2ccc(N)cc2n1 > 201.27 > 2.52 > 3 > 1 > 2 > 1 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 14 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 12 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > 287 > Cc1ccccc1OCCNc1cc(ccc1[N+]([O-])=O)N1CCNCC1 > 356.43 > 3.77 > 6 > 2 > 3 > 7 $$$$ Mrv2206 07082205062D 30 34 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 0.8205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 -0.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 8 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 5 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 21 29 4 0 0 0 0 3 29 4 0 0 0 0 29 30 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 17 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 288 > CCc1cc2c(occ(-c3nc4ccccc4[nH]3)c2=O)c(CN2CCOCC2)c1O > 405.45 > 2.44 > 6 > 2 > 5 > 4 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 -2.4741 -6.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -5.6262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 -5.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 -4.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -4.0570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -3.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 -3.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 -2.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 -2.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -1.1885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 -1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 -1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 -2.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 -2.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -2.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -3.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 -2.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -2.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -3.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -4.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 -5.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 12 20 4 0 0 0 0 20 21 4 0 0 0 0 9 21 4 0 0 0 0 21 22 2 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 M END > 289 > CN1CCN(CCCn2cnc3c4ccccc4nc3c2=O)CC1 > 324.41 > 0.89 > 5 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 -1.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4859 -0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 -0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 2 0 0 0 0 10 12 4 0 0 0 0 2 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 3 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 290 > Cc1[nH]c2ccccc2c(=O)c1CN1CCCCCC1 > 270.38 > 3.27 > 3 > 1 > 3 > 2 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -2.4373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -3.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 -3.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 -4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 2 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 2 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 291 > Cn1c2ncn(CCN3CCCCC3)c2c(=O)[nH]c1=O > 277.33 > -0.19 > 4 > 1 > 3 > 3 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 1.4289 -4.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 3.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 3.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 2.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 9 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 6 23 4 0 0 0 0 18 23 4 0 0 0 0 5 24 4 0 0 0 0 24 25 4 0 0 0 0 2 25 4 0 0 0 0 M END > 292 > Clc1ccc(cc1)-c1nnc(NCCN2CCCC2)c2ccccc12 > 352.87 > 3.89 > 4 > 1 > 4 > 5 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 8 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 17 25 4 0 0 0 0 6 25 4 0 0 0 0 25 26 1 0 0 0 0 5 27 4 0 0 0 0 27 28 4 0 0 0 0 2 28 4 0 0 0 0 M END > 293 > Cc1ccc(cc1)-c1nc(CN2CCCCC2)cc(CN2CCCCC2)c1O > 379.55 > 3.70 > 4 > 1 > 4 > 5 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 10 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 294 > Cc1cc(C)c2nc(N)[nH]c2c1 > 161.21 > 2.14 > 2 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 -0.3658 -1.9157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 -2.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 -3.2256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 -4.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 -4.0102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 -3.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 -2.9707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 -2.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -2.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 -2.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 -3.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5505 -2.6736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3138 -2.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 -2.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1696 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6175 -1.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7940 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 -1.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -4.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 -4.6931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1381 -5.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 -6.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 -5.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9712 -5.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6698 -4.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 -4.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 10 19 4 0 0 0 0 7 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 M END > 295 > Nc1nonc1-n1nnc(CN2CCCCCC2)c1CN1CCCCCC1 > 374.49 > 2.10 > 7 > 1 > 4 > 5 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 3 16 4 0 0 0 0 16 17 2 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 4 0 0 0 0 19 24 4 0 0 0 0 M END > 296 > Oc1c(C(=O)NCCCN2CCCCC2)c(=O)nc2ccccc12 > 328.39 > 2.40 > 5 > 2 > 3 > 5 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 297 > OC1C(C(=O)NCCCN2CCCCC2)C(=O)NC2=C1CCCC2 > 335.45 > -0.30 > 4 > 3 > 3 > 5 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 7 12 4 0 0 0 0 M END > 298 > Cc1cc(N)nc2ccccc12 > 158.20 > 2.41 > 2 > 1 > 2 > 0 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 10 11 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 7 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 299 > Cc1cc2nc[nH]c2cc1C > 146.19 > 2.29 > 1 > 1 > 2 > 0 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 4.2868 -4.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 2 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 2 0 0 0 0 12 14 4 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 14 25 4 0 0 0 0 8 25 4 0 0 0 0 25 26 2 0 0 0 0 M END > 300 > Brc1ccc(cc1)-n1c(=O)nc(=O)\c(=C/NCCN2CCNCC2)c1=O > 421.27 > 0.46 > 7 > 2 > 3 > 5 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 11 12 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 301 > Cc1ccc2nc(N)[nH]c2c1C > 161.21 > 2.14 > 2 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 0.7705 -5.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -4.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -4.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 -3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 -2.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -2.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 -3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 17 18 4 0 0 0 0 8 18 4 0 0 0 0 18 19 2 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 M END > 302 > CN1CCCN(Cc2coc3ccc(Cl)cc3c2=O)CC1 > 306.79 > 2.00 > 4 > 0 > 3 > 2 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 -0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3602 0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7727 -0.6911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5954 -0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4713 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6829 -1.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 8 18 4 0 0 0 0 18 19 2 0 0 0 0 18 20 4 0 0 0 0 5 20 4 0 0 0 0 20 21 4 0 0 0 0 2 21 4 0 0 0 0 M END > 303 > CN1CCCN(Cc2coc3ccc(C)cc3c2=O)CC1 > 286.38 > 1.91 > 4 > 0 > 3 > 2 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -2.4373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 -2.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 -3.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -4.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 -4.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 -3.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 -3.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 2 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 2 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 304 > Cn1c2ncn(CCN3CCCCCCC3)c2c(=O)[nH]c1=O > 305.38 > 0.44 > 4 > 1 > 3 > 3 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 -2.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -3.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 2 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 2 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 11 18 4 0 0 0 0 8 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 305 > Cn1c2nc(N3CCNCC3)n(Cc3ccccc3)c2c(=O)[nH]c1=O > 340.39 > 0.88 > 5 > 2 > 4 > 3 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 13 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 12 25 4 0 0 0 0 25 26 4 0 0 0 0 9 26 4 0 0 0 0 26 27 2 0 0 0 0 M END > 306 > COc1ccccc1-c1coc2c(CN3CCCCC3)c(O)ccc2c1=O > 365.43 > 2.32 > 5 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 23 26 0 0 0 0 999 V2000 -2.2021 0.0067 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 -2.3175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -0.4349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 -1.3910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 -0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 -1.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8659 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -1.4640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 -2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5688 -1.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -2.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 11 20 4 0 0 0 0 7 20 4 0 0 0 0 20 21 2 0 0 0 0 8 22 4 0 0 0 0 5 22 4 0 0 0 0 22 23 4 0 0 0 0 2 23 4 0 0 0 0 M END > 307 > Brc1ccc2nc3c(ncn(CCN4CCNCC4)c3=O)c2c1 > 375.25 > 1.22 > 5 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 22 25 0 0 0 0 999 V2000 -2.2021 0.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 -2.3175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -0.4349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 -1.3910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 -0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 -1.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 -0.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 -0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4699 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 -1.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -2.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 11 19 4 0 0 0 0 7 19 4 0 0 0 0 19 20 2 0 0 0 0 8 21 4 0 0 0 0 5 21 4 0 0 0 0 21 22 4 0 0 0 0 2 22 4 0 0 0 0 M END > 308 > Cc1ccc2nc3c(ncn(CCN4CCCC4)c3=O)c2c1 > 295.37 > 1.90 > 4 > 0 > 4 > 3 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 -1.8212 0.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -4.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -4.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 6 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 M END > 309 > NC(=N)SCc1nc2ccccc2n1CCc1ccccc1 > 310.42 > 3.42 > 3 > 2 > 3 > 6 $$$$ Mrv2206 07082205062D 19 20 0 0 0 0 999 V2000 4.2868 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 M END > 310 > NC(=N)CCCOc1ccccc1-c1ccccc1 > 254.33 > 2.73 > 3 > 2 > 2 > 6 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 3 15 4 0 0 0 0 15 16 2 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 2 23 4 0 0 0 0 18 23 4 0 0 0 0 M END > 311 > Oc1c(C(=O)NCCN2CCCCC2)c(=O)nc2ccccc12 > 314.37 > 2.40 > 5 > 2 > 3 > 4 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 11 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 4 0 0 0 0 9 24 4 0 0 0 0 M END > 312 > CN(C)c1cc(C)c2ccc(NC(=O)Cc3ccncc3)cc2n1 > 320.40 > 3.20 > 4 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 6 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 4 0 0 0 0 4 24 4 0 0 0 0 M END > 313 > CN(C)c1cc(NC(=O)Cc2ccc(O)cc2)c2ccccc2n1 > 321.38 > 3.60 > 4 > 2 > 3 > 4 $$$$ Mrv2206 07082205062D 32 36 0 0 0 0 999 V2000 5.8796 -0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8796 -0.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1651 0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 0.0541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 0.7216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 0.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 -1.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -0.4054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 0.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 1.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 2.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 1.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 1.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 2.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4227 3.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 4.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3337 4.6260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 3.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4846 2.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1651 1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8796 1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8796 2.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5941 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5941 0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3085 -0.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 8 17 1 0 0 0 0 12 17 4 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 20 26 4 0 0 0 0 18 27 1 0 0 0 0 3 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 2 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 2 31 4 0 0 0 0 31 32 2 0 0 0 0 M STY 1 1 DAT M SAL 1 1 30 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 314 > Cn1c2nc(N\N=C3\C(=O)Nc4ccccc34)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O > 449.86 > 3.34 > 6 > 3 > 5 > 4 $$$$ Mrv2206 07082205062D 11 11 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 315 > Cc1cccnc1NCCN > 151.21 > 0.54 > 3 > 2 > 1 > 3 $$$$ Mrv2206 07082205062D 11 11 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 4 0 0 0 0 2 11 4 0 0 0 0 M END > 316 > Cc1ccnc(NCCN)c1 > 151.21 > 0.54 > 3 > 2 > 1 > 3 $$$$ Mrv2206 07082205062D 12 12 0 0 0 0 999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 4 0 0 0 0 2 12 4 0 0 0 0 M END > 317 > Cc1ccnc(NCCCN)c1 > 165.24 > 0.60 > 3 > 2 > 1 > 4 $$$$ Mrv2206 07082205062D 11 11 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 M END > 318 > Cc1ccc(NCCN)nc1 > 151.21 > 0.54 > 3 > 2 > 1 > 3 $$$$ Mrv2206 07082205062D 13 13 0 0 0 0 999 V2000 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 4 0 0 0 0 12 13 4 0 0 0 0 5 13 4 0 0 0 0 M CHG 2 9 1 11 -1 M END > 319 > NCCNc1ccc(cn1)[N+]([O-])=O > 182.18 > -0.03 > 5 > 2 > 1 > 4 $$$$ Mrv2206 07082205062D 10 10 0 0 0 0 999 V2000 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 M END > 320 > NCCNc1ccccn1 > 137.19 > 0.03 > 3 > 2 > 1 > 3 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 17 26 4 0 0 0 0 21 26 4 0 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 12 28 1 0 0 0 0 M END > 321 > O=C(NCCN1CCOCC1)C1CCN(Cc2cccc3ccccc23)CC1 > 381.52 > 2.19 > 4 > 1 > 4 > 6 $$$$ Mrv2206 07082205062D 21 22 0 0 0 0 999 V2000 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 12 19 4 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 M END > 322 > CCN1CCN(CCC(=O)Nc2ccc(Br)c(C)c2)CC1 > 354.29 > 2.83 > 3 > 1 > 2 > 5 $$$$ Mrv2206 07082205062D 23 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 M END > 323 > Cl.Cl.C(CNCC1OCCc2ccccc12)CN1CCCCC1 > 361.35 > 2.51 > 3 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 3 13 4 0 0 0 0 M END > 324 > CNc1cc(C)c2ccccc2n1 > 172.23 > 2.71 > 2 > 1 > 2 > 1 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 2 14 4 0 0 0 0 9 14 4 0 0 0 0 M END > 325 > CN(C)c1cc(C)c2ccccc2n1 > 186.26 > 3.35 > 2 > 0 > 2 > 1 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 M END > 326 > CN(C)c1ccc2ccccc2n1 > 172.23 > 2.83 > 2 > 0 > 2 > 1 $$$$ Mrv2206 07082205062D 19 20 0 0 0 0 999 V2000 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 3 19 4 0 0 0 0 M END > 327 > COc1cc(NCCCC(C)N)c2ccccc2c1 > 258.37 > 2.47 > 3 > 2 > 2 > 6 $$$$ Mrv2206 07082205062D 26 27 0 0 0 0 999 V2000 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 8 24 1 0 0 0 0 5 25 4 0 0 0 0 25 26 4 0 0 0 0 2 26 4 0 0 0 0 M END > 328 > CC(C)NC(=O)C(=O)NCCN1CCN(CC1)C(=O)c1ccc(C)cc1 > 360.46 > 0.80 > 4 > 2 > 2 > 6 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 M END > 329 > CN(C)c1cc(N)c2ccccc2n1 > 187.25 > 2.00 > 3 > 1 > 2 > 1 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 M END > 330 > CNc1ccc2ccccc2n1 > 158.20 > 2.20 > 2 > 1 > 2 > 1 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 -1.9586 -2.2432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 -1.6301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 -1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 -2.5862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 -2.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -3.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 -3.7139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 -2.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 -2.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 -1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.8751 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 -1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -1.1885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9013 -1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -1.8016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2603 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8123 -2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 -2.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 -2.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9164 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1094 -3.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 -3.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 -2.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -2.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 12 13 4 0 0 0 0 3 13 4 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 9 24 1 0 0 0 0 M END > 331 > NNc1nc(NN)c2c3CCN(Cc4ccccc4)Cc3sc2n1 > 341.44 > 3.19 > 7 > 4 > 4 > 4 $$$$ Mrv2206 07082205062D 58 62 0 0 0 0 999 V2000 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -2.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5003 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -3.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 -2.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 -3.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -2.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 -3.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -4.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 -4.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -5.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 -5.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -6.6347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 -6.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 -6.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 -7.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 -8.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -7.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -7.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 -6.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 -5.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 1 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 47 52 4 0 0 0 0 46 53 4 0 0 0 0 43 53 4 0 0 0 0 38 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 3 57 1 0 0 0 0 37 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > 332 > CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C2N(CCCCn3cnc(c3)-c3cccnc3)C(=O)OC12C)OC > 812.02 > 4.82 > 11 > 1 > 5 > 11 $$$$ Mrv2206 07082205062D 19 20 0 0 0 0 999 V2000 2.2501 6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 6.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 3.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 1.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 3.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 4.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 4.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 4.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 6 18 4 0 0 0 0 18 19 4 0 0 0 0 3 19 4 0 0 0 0 M END > 333 > COc1ccc(CC2NCC(O)C2OC(C)=O)cc1 > 265.31 > 0.73 > 4 > 2 > 2 > 5 $$$$ Mrv2206 07082205062D 30 31 0 0 0 0 999 V2000 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 21 22 2 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 2 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > 334 > CN(CCC(N)CC(=O)NC1C=CC(OC1C(O)=O)n1ccc(N)nc1=O)C(N)=N > 422.45 > -4.70 > 11 > 6 > 2 > 8 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 -2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 16 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 10 23 4 0 0 0 0 14 23 4 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 335 > NC1CC(N)C(OCSc2ccnc3cc(ccc23)C(F)(F)F)C(O)C1O > 403.42 > 0.45 > 6 > 4 > 3 > 5 $$$$ Mrv2206 07082205062D 47 51 0 0 0 0 999 V2000 -1.0357 -10.5580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -9.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -9.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -8.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -8.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -8.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -7.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -7.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -8.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -8.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -6.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -6.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -6.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -9.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -9.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 -10.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -10.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 -10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 -11.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 32 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 26 39 4 0 0 0 0 30 39 4 0 0 0 0 12 40 1 0 0 0 0 7 40 1 0 0 0 0 40 41 1 0 0 0 0 5 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 3 46 1 0 0 0 0 46 47 1 0 0 0 0 M END > 336 > NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OCSc3ccnc4cc(ccc34)C(F)(F)F)C2O)C(N)C(O)C1O > 695.71 > -2.68 > 15 > 9 > 5 > 11 $$$$ Mrv2206 07082205062D 24 25 0 0 0 0 999 V2000 4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 M END > 337 > NCC(COC1OC(CN)C(O)C(O)C1N)OCc1ccccc1 > 341.41 > -1.56 > 8 > 5 > 2 > 8 $$$$ Mrv2206 07082205062D 28 30 0 0 0 0 999 V2000 7.8592 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 27 28 4 0 0 0 0 19 28 4 0 0 0 0 M END > 338 > NCC(COC1OC(CN)C(O)C(O)C1N)OCc1ccc2ccccc2c1 > 391.47 > -0.57 > 8 > 5 > 3 > 8 $$$$ Mrv2206 07082205062D 30 32 0 0 0 0 999 V2000 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 22 29 4 0 0 0 0 29 30 4 0 0 0 0 19 30 4 0 0 0 0 M END > 339 > NCC(COC1OC(CN)C(O)C(O)C1N)OCc1ccc(cc1)-c1ccccc1 > 417.51 > 0.08 > 8 > 5 > 3 > 9 $$$$ Mrv2206 07082205062D 21 22 0 0 0 0 999 V2000 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 340 > NCC1CNCCC1COC1OC(CN)C(O)C(O)C1N > 304.39 > -3.54 > 8 > 6 > 2 > 5 $$$$ Mrv2206 07082205062D 21 22 0 0 0 0 999 V2000 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 341 > NC1C(O)C(O)C(CO)OC1OCC1CCNCC1CO > 306.36 > -3.32 > 8 > 6 > 2 > 5 $$$$ Mrv2206 07082205062D 21 22 0 0 0 0 999 V2000 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 342 > NCC1CNCCC1COC1OC(CO)C(O)C(O)C1N > 305.38 > -3.43 > 8 > 6 > 2 > 5 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 343 > NCC1C(COC2OC(CO)C(O)C(O)C2N)CCNC1O > 321.37 > -3.69 > 9 > 7 > 2 > 5 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 -1.4289 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 344 > NCC1CNCC(CO)C1OC1OC(CN)C(O)C(O)C1N > 320.39 > -4.36 > 9 > 7 > 2 > 5 $$$$ Mrv2206 07082205062D 47 52 0 0 0 0 999 V2000 3.5724 7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 20 33 4 0 0 0 0 28 33 4 0 0 0 0 17 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 15 38 1 0 0 0 0 38 39 1 0 0 0 0 13 40 1 0 0 0 0 7 40 1 0 0 0 0 40 41 1 0 0 0 0 5 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 3 46 1 0 0 0 0 46 47 1 0 0 0 0 M END > 345 > NCC1OC(OC2C(N)CC(N)C(OC3OC(CNc4c5ccccc5nc5ccccc45)C(O)C(N)C3O)C2O)C(O)C(O)C1O > 660.73 > -3.56 > 16 > 11 > 6 > 8 $$$$ Mrv2206 07082205062D 59 65 0 0 0 0 999 V2000 7.8359 5.2086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0075 4.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3944 3.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6097 4.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 3.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 3.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 4.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 5.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 5.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 6.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 7.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 7.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 6.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7253 7.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 7.8581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 8.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 8.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 9.5379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 8.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 8.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5223 8.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 9.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 10.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8880 11.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0675 10.9590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1934 10.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5289 11.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6783 9.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4988 9.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3427 9.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8277 8.3755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 5.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4130 5.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1682 2.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 2.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9528 2.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1243 1.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5659 3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3505 2.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 14 27 4 0 0 0 0 22 27 4 0 0 0 0 8 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 41 50 1 0 0 0 0 50 51 1 0 0 0 0 29 52 1 0 0 0 0 7 52 1 0 0 0 0 52 53 1 0 0 0 0 5 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 3 58 1 0 0 0 0 58 59 1 0 0 0 0 M END > 346 > NCC1OC(OC2C(CSCCNc3c4ccccc4nc4ccccc34)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 850.99 > -4.38 > 20 > 13 > 7 > 14 $$$$ Mrv2206 07082205062D 56 62 0 0 0 0 999 V2000 2.9795 6.5029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 6.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 5.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 4.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 4.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 3.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 3.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 3.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 4.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 5.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 5.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1396 3.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 4.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 3.5572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 4.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 6.3994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 5.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 6.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 7.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 7.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 7.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 7.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 6.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 8.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 9.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 8.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 9.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 7.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 8.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 4.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 5.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 3.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 3.0201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 4.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 4.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7203 5.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3334 5.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 11 24 4 0 0 0 0 19 24 4 0 0 0 0 8 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 26 49 1 0 0 0 0 7 49 1 0 0 0 0 49 50 1 0 0 0 0 5 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 3 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > 347 > NCC1OC(OC2C(CNc3c4ccccc4nc4ccccc34)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 790.87 > -4.92 > 20 > 13 > 7 > 11 $$$$ Mrv2206 07082205062D 62 68 0 0 0 0 999 V2000 1.5738 6.6568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 7.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9715 6.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 6.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 5.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 5.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 4.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 3.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 3.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 3.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 1.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 2.2240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 3.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 3.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 3.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 2.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1713 2.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 1.3841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 3.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 3.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 4.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 4.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 5.0662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 4.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 5.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 6.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 6.1891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 7.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 7.8030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 8.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 17 30 4 0 0 0 0 25 30 4 0 0 0 0 8 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 44 53 1 0 0 0 0 53 54 1 0 0 0 0 32 55 1 0 0 0 0 7 55 1 0 0 0 0 55 56 1 0 0 0 0 5 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 3 61 1 0 0 0 0 61 62 1 0 0 0 0 M END > 348 > NCC1OC(OC2C(CSCCSCCNc3c4ccccc4nc4ccccc34)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 911.10 > -3.85 > 20 > 13 > 7 > 17 $$$$ Mrv2206 07082205062D 46 51 0 0 0 0 999 V2000 3.5724 7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 20 33 4 0 0 0 0 28 33 4 0 0 0 0 17 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 15 38 1 0 0 0 0 38 39 1 0 0 0 0 13 40 1 0 0 0 0 7 40 1 0 0 0 0 40 41 1 0 0 0 0 5 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 3 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > 349 > NCC1OC(OC2C(N)CC(N)C(OC3OC(CNc4c5ccccc5nc5ccccc45)C(O)C(N)C3O)C2O)C(N)CC1O > 643.74 > -2.98 > 15 > 10 > 6 > 8 $$$$ Mrv2206 07082205062D 10 9 0 0 0 0 999 V2000 1.0461 1.4289 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M CHG 2 1 1 7 1 M END > 350 > [NH3+]CCSCC([NH3+])C(O)=O > 166.24 > -3.81 > 2 > 3 > 0 > 5 $$$$ Mrv2206 07082205062D 11 10 0 0 0 0 999 V2000 2.9980 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 1.3184 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M CHG 1 7 1 M END > 351 > NCCCCC([NH3+])C(=O)NO > 162.21 > -2.63 > 3 > 4 > 0 > 5 $$$$ Mrv2206 07082205062D 26 27 0 0 0 0 999 V2000 -0.3429 3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 3.0855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 2.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -1.8645 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4864 -2.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 -1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 7 24 4 0 0 0 0 24 25 4 0 0 0 0 4 25 4 0 0 0 0 M CHG 2 13 1 26 -1 M END > 352 > [Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccccc1 > 364.92 > 1.29 > 1 > 0 > 3 > 3 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 8 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 18 22 4 0 0 0 0 22 23 4 0 0 0 0 15 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 7 25 4 0 0 0 0 25 26 4 0 0 0 0 4 26 4 0 0 0 0 M CHG 1 19 1 M END > 353 > CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3oc2c1)=[N+](C)C > 343.45 > 0.49 > 2 > 0 > 4 > 2 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 3 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 12 32 1 0 0 0 0 2 32 1 0 0 0 0 M END > 354 > CC1C2C(O)C3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C2=C(O)c2c(O)cccc12 > 444.44 > -3.66 > 9 > 6 > 4 > 2 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 0.9565 -0.3785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -2.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -2.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 -3.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 -2.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -3.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 -4.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 -2.3071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 -1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.7294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -3.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -4.0910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -2.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 -3.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 -1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 355 > NCC1OC(OC2CC(CO)NCCC2N)C(N)C(O)C1O > 320.39 > -4.23 > 9 > 7 > 2 > 4 $$$$ Mrv2206 07082205062D 25 25 0 0 0 0 999 V2000 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 14 25 4 0 0 0 0 3 25 4 0 0 0 0 M END > 356 > COc1ccc(OCCNC(N)=N)c(CNCCCCNC(N)=N)c1 > 351.45 > -0.47 > 9 > 7 > 1 > 12 $$$$ Mrv2206 07082205062D 26 26 0 0 0 0 999 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 14 26 4 0 0 0 0 3 26 4 0 0 0 0 M END > 357 > COc1ccc(OCCNC(N)=N)c(CNCCCCCNC(N)=N)c1 > 365.48 > -0.02 > 9 > 7 > 1 > 13 $$$$ Mrv2206 07082205062D 26 26 0 0 0 0 999 V2000 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 6 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 15 26 4 0 0 0 0 3 26 4 0 0 0 0 M END > 358 > COc1ccc(OCCCNC(N)=N)c(CNCCCCNC(N)=N)c1 > 365.48 > -0.41 > 9 > 7 > 1 > 13 $$$$ Mrv2206 07082205062D 25 25 0 0 0 0 999 V2000 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 6 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 15 25 4 0 0 0 0 3 25 4 0 0 0 0 M END > 359 > COc1ccc(OCCCNC(N)=N)c(CNCCCNC(N)=N)c1 > 351.45 > -0.93 > 9 > 7 > 1 > 12 $$$$ Mrv2206 07082205062D 23 23 0 0 0 0 999 V2000 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 12 23 4 0 0 0 0 3 23 4 0 0 0 0 M END > 360 > COc1ccc(OCCCN)c(CNCCCCNC(N)=N)c1 > 323.44 > -0.07 > 7 > 5 > 1 > 12 $$$$ Mrv2206 07082205062D 24 24 0 0 0 0 999 V2000 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 6 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 15 24 4 0 0 0 0 3 24 4 0 0 0 0 M END > 361 > COc1ccc(OCCCNC(N)=N)c(CNCCNC(N)=N)c1 > 337.43 > -0.99 > 9 > 7 > 1 > 11 $$$$ Mrv2206 07082205062D 32 34 0 0 0 0 999 V2000 0.2775 -8.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -9.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -8.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -8.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1367 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8512 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9374 -7.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7444 -7.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1569 -6.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9819 -6.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3944 -7.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9819 -8.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1569 -8.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 -8.7860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1367 -9.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 -10.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -9.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -10.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -9.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -10.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 -9.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -10.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -10.9254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -9.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 21 22 4 0 0 0 0 14 22 4 0 0 0 0 13 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 11 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > 362 > NC(=N)NCCCCNCc1cc(ccc1OCCNC(N)=N)-c1cc2ccccc2s1 > 453.61 > 2.21 > 8 > 7 > 3 > 12 $$$$ Mrv2206 07082205062D 32 34 0 0 0 0 999 V2000 0.2775 -8.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -9.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -8.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -8.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1367 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8512 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9374 -7.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7444 -7.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1569 -6.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9819 -6.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3944 -7.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9819 -8.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1569 -8.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 -8.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1367 -9.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 -10.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -9.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -10.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -9.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -10.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 -9.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -10.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -10.9254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -9.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 21 22 4 0 0 0 0 14 22 4 0 0 0 0 13 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 11 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > 363 > NC(=N)NCCCCNCc1cc(ccc1OCCNC(N)=N)-c1cc2ccccc2o1 > 437.55 > 1.42 > 8 > 7 > 3 > 12 $$$$ Mrv2206 07082205062D 30 32 0 0 0 0 999 V2000 0.2775 -8.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -9.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -8.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -8.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1367 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8512 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9374 -7.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7444 -7.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1569 -6.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9819 -6.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3944 -7.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9819 -8.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1569 -8.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 -8.7860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1367 -9.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 -10.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -9.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -10.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -10.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -11.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -12.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -12.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 21 22 4 0 0 0 0 14 22 4 0 0 0 0 13 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 11 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 364 > NCCCOc1ccc(cc1CNCCCCNC(N)=N)-c1cc2ccccc2s1 > 425.60 > 2.60 > 6 > 5 > 3 > 12 $$$$ Mrv2206 07082205062D 30 33 0 0 0 0 999 V2000 7.6391 6.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 4.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 6.8854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 7.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 8.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 8.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 8.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 7.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 17 18 4 0 0 0 0 10 18 4 0 0 0 0 9 19 4 0 0 0 0 19 20 4 0 0 0 0 6 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 14 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 365 > NCCCOc1ccc(cc1CNCCN1CCNCC1)-c1ccc2[nH]ccc2c1 > 407.56 > 1.87 > 5 > 4 > 4 > 10 $$$$ Mrv2206 07082205062D 24 24 0 0 0 0 999 V2000 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 366 > NC(N)=NCCCCNCc1cc(O)ccc1OCCN=C(N)N > 337.43 > -1.51 > 9 > 6 > 1 > 11 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 M END > 367 > NC(=O)c1cnc2ccccc2c1 > 172.19 > 0.98 > 2 > 1 > 2 > 1 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 1 0 0 0 0 7 27 1 0 0 0 0 M END > 368 > CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1 > 399.62 > 4.66 > 3 > 0 > 4 > 6 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.9520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.5230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 20 25 4 0 0 0 0 25 26 4 0 0 0 0 17 26 4 0 0 0 0 9 26 1 0 0 0 0 5 27 1 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 M END > 369 > CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 > 407.50 > 4.66 > 3 > 0 > 4 > 5 $$$$ Mrv2206 07082205062D 48 50 0 0 0 0 999 V2000 -3.2456 -4.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 -3.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -3.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -4.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 -4.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 -2.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 -2.1497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -2.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -1.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -1.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3064 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 0.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 0.5838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 0.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 1.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2772 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 1.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9087 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6842 0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1718 -1.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3963 -1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2524 -2.3303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 -2.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 -3.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8454 -2.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 -1.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -2.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -2.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -3.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 -1.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 -1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 -2.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 -1.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 17 21 4 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 26 1 4 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 31 29 1 4 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 37 35 1 4 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 41 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 11 48 1 0 0 0 0 14 48 1 0 0 0 0 M END > 370 > CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=CC(C)=CC(O)CC(=O)Cc1nc(co1)C2=O > 690.85 > 1.58 > 9 > 2 > 3 > 7 $$$$ Mrv2206 07082205062D 73 80 0 0 0 0 999 V2000 -9.6654 -3.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8685 -3.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2852 -3.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2852 -4.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5707 -5.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8562 -4.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5707 -6.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2852 -6.4334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9996 -6.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9996 -5.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7141 -6.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7141 -7.2584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4286 -7.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1430 -7.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1430 -6.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4286 -6.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4286 -5.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8562 -6.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1418 -6.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8562 -7.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0947 -7.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4424 -7.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8398 -8.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3247 -9.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9892 -9.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4741 -10.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2946 -10.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6301 -9.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1452 -9.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0148 -8.5280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 -7.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2241 -7.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -7.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 -7.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 -7.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -7.6709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 -6.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -6.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 -6.4334 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -6.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -5.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 -4.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -5.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -6.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 -6.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -5.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -5.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 -6.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -6.4334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7128 -6.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4273 -6.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7128 -5.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -4.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -3.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7128 -3.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7128 -2.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -1.4834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7128 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 -2.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 -3.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4273 -4.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1418 -5.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4273 -3.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0917 -3.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1418 -3.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8868 -2.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2217 -2.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9668 -3.5459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8562 -3.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2017 -4.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 37 48 1 0 0 0 0 48 49 1 0 0 0 0 33 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 57 61 4 0 0 0 0 61 62 4 0 0 0 0 54 62 4 0 0 0 0 52 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 71 1 0 0 0 0 71 72 1 0 0 0 0 3 72 1 0 0 0 0 72 73 2 0 0 0 0 M END > 371 > CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C2CC(=O)C(CSC3CN4CCC3CC4)CN2C(=O)C(Cc2ccc(cc2)N(C)C)N(C)C(=O)C2CCCN2C1=O)c1ccccc1 > 1,022.23 > 2.05 > 12 > 4 > 8 > 10 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 4.2868 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 4 0 0 0 0 14 23 4 0 0 0 0 13 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 11 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 372 > NCCCOc1ccc(cc1CNCCCCNC(N)=N)-c1ccc2ccccc2c1 > 419.57 > 2.72 > 6 > 5 > 3 > 12 $$$$ Mrv2206 07082205062D 28 29 0 0 0 0 999 V2000 -2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -1.9901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 13 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 11 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 373 > NC(=N)NCCCCNCc1cc(ccc1OCCNC(N)=N)-c1cccs1 > 403.55 > 1.11 > 8 > 7 > 2 > 12 $$$$ Mrv2206 07082205062D 30 34 0 0 0 0 999 V2000 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 2 0 0 0 0 5 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 15 1 0 0 0 0 12 16 4 0 0 0 0 4 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 2 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 19 30 1 0 0 0 0 M END > 374 > Nc1cc2c(cc1N1CCN(CC1)c1ccccn1)n(cc(C(O)=O)c2=O)C1CC1 > 405.46 > 1.61 > 8 > 2 > 5 > 4 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 4 0 0 0 0 8 9 2 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 15 26 1 0 0 0 0 14 27 4 0 0 0 0 27 28 4 0 0 0 0 10 28 4 0 0 0 0 2 28 4 0 0 0 0 M END > 375 > Cn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CC1)c1ccccn1 > 382.39 > 1.93 > 7 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 31 34 0 0 0 0 999 V2000 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 4 0 0 0 0 11 12 2 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 18 29 1 0 0 0 0 17 30 4 0 0 0 0 30 31 4 0 0 0 0 13 31 4 0 0 0 0 5 31 4 0 0 0 0 M END > 376 > CC(C)(C)n1cc(C(O)=O)c(=O)c2cc(N)c(cc12)N1CCN(CC1)c1ccccn1 > 421.50 > 2.30 > 8 > 2 > 4 > 4 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 12 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 10 22 4 0 0 0 0 22 23 4 0 0 0 0 4 23 4 0 0 0 0 23 24 2 0 0 0 0 M END > 377 > OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O > 331.35 > -0.83 > 6 > 2 > 4 > 3 $$$$ Mrv2206 07082205062D 5 4 0 0 0 0 999 V2000 0.8250 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 M END > 378 > NCC(O)=O > 75.07 > -3.41 > 3 > 2 > 0 > 1 $$$$ Mrv2206 07082205062D 28 30 0 0 0 0 999 V2000 2.4922 4.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 5.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 4.4921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 3.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 4.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 4.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 4.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 3.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 3.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 4.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7834 4.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3235 3.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1336 3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0534 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2433 2.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 1.8416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 1.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 1.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 1.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 1.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 4 0 0 0 0 27 28 4 0 0 0 0 12 28 4 0 0 0 0 21 28 4 0 0 0 0 M END > 379 > CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 > 399.96 > 5.15 > 4 > 1 > 3 > 9 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 -0.4566 -4.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -3.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 -2.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -2.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -2.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 -0.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -1.2157 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4007 -1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9408 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 -0.9039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -0.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0210 -1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4809 -2.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -1.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 -0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 0.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 -1.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0631 -2.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -3.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 25 30 1 0 0 0 0 19 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 3 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > 380 > CCN(CC)CCSCC(=O)OC1CC(C)(C=C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3 > 493.75 > 4.50 > 4 > 1 > 3 > 10 $$$$ Mrv2206 07082205062D 45 48 0 0 0 0 999 V2000 -2.7512 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -3.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 -4.2471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 -2.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 -1.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4137 -0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 -1.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8114 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4245 -1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2091 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9829 -0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7676 0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5414 1.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5852 0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 0.5947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 -3.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 1.9959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 0.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 6 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 5 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > 381 > NCCOC1C(OC2C(O)C(N)CC(N)C2OC2OC(CO)C(O)C(O)C2N)OC(CO)C1OC1OC(CN)C(O)C(O)C1N > 658.70 > -8.46 > 20 > 13 > 4 > 12 $$$$ Mrv2206 07082205062D 46 49 0 0 0 0 999 V2000 -2.7512 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -3.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 -4.2471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 -2.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 -1.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4137 -0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 -1.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8114 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4245 -1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2091 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9829 -0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7676 0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5414 1.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5852 0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 0.5947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 -3.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 1.9959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 0.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 7 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 6 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 36 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > 382 > NCCCOC1C(OC2C(O)C(N)CC(N)C2OC2OC(CO)C(O)C(O)C2N)OC(CO)C1OC1OC(CN)C(O)C(O)C1N > 672.73 > -8.40 > 20 > 13 > 4 > 13 $$$$ Mrv2206 07082205062D 49 53 0 0 0 0 999 V2000 4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 -3.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -3.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -4.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 -5.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -5.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 -4.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 -6.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 -6.0918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 -6.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 -6.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 -7.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -5.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 -5.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 -6.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 -7.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -7.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 -8.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 -8.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 -7.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 -8.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 -6.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 -6.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -6.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 -5.5744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 -2.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -3.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -3.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 -3.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9901 -2.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -1.9402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 -2.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 12 35 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 38 43 4 0 0 0 0 5 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 3 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > 383 > NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCc2cccnc2)C(N)C(O)C1O > 706.75 > -7.16 > 20 > 12 > 5 > 12 $$$$ Mrv2206 07082205062D 10 11 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 384 > Nc1ncnc2nc[nH]c12 > 135.13 > -0.57 > 4 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 2 0 0 0 0 9 11 4 0 0 0 0 2 11 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 7 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 11 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 385 > Nc1nc2nc[nH]c2c(=O)[nH]1 > 151.13 > -1.11 > 4 > 3 > 2 > 0 $$$$ Mrv2206 07082205062D 44 46 0 0 0 0 999 V2000 -0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1270 -4.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -6.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5137 1.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 1.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5559 -2.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -3.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 28 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 7 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 M CHG 4 2 1 17 1 37 1 41 1 M END > 386 > C[NH2+]C1C(O)C(OC2C([NH3+])CC([NH3+])C(OC3OC(CC(O)C3[NH3+])C(C)O)C2O)OCC1(C)O > 484.59 > -4.61 > 9 > 9 > 3 > 6 $$$$ Mrv2206 07082205062D 51 54 0 0 0 0 999 V2000 -3.8781 0.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.4741 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.1801 -0.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 -1.1886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4087 1.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 1.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 2.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -2.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 -1.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -2.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -4.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -4.5710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0367 2.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 2.4134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 1.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 33 42 1 0 0 0 0 42 43 1 0 0 0 0 31 44 1 0 0 0 0 26 44 1 0 0 0 0 44 45 1 0 0 0 0 24 46 1 0 0 0 0 5 46 1 0 0 0 0 46 47 1 0 0 0 0 7 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 M CHG 3 2 1 20 1 48 1 M END > 388 > NCC1OC(OC2C(CO)OC(OC3C(O)C([NH3+])CC([NH3+])C3OC3OC(CO)C(O)C(O)C3[NH3+])C2O)C(N)C(O)C1O > 618.66 > -8.31 > 16 > 13 > 4 > 9 $$$$ Mrv2206 07082205062D 17 18 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 17 2 0 0 0 0 4 17 1 0 0 0 0 M END > 393 > Cc1ccc2ccc(NC(=O)CCN)nc2n1 > 230.27 > 0.51 > 4 > 2 > 2 > 3 $$$$ Mrv2206 07082205062D 36 39 0 0 0 0 999 V2000 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 26 32 1 0 0 0 0 32 33 2 0 0 0 0 23 33 1 0 0 0 0 8 34 2 0 0 0 0 34 35 1 0 0 0 0 5 35 1 0 0 0 0 35 36 2 0 0 0 0 2 36 1 0 0 0 0 M END > 396 > Cc1ccc2ccc(NC(=O)CCNCCNCCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1 > 486.58 > 1.72 > 8 > 4 > 4 > 11 $$$$ Mrv2206 07082205062D 36 39 0 0 0 0 999 V2000 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 26 32 4 0 0 0 0 32 33 4 0 0 0 0 23 33 4 0 0 0 0 8 34 4 0 0 0 0 34 35 4 0 0 0 0 5 35 4 0 0 0 0 35 36 4 0 0 0 0 2 36 4 0 0 0 0 M END > 404 > Cc1ccc2ccc(NC(=O)CCNCCNCCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1 > 486.58 > 1.72 > 8 > 4 > 4 > 11 $$$$ Mrv2206 07082205062D 17 18 0 0 0 0 999 V2000 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 15 4 0 0 0 0 15 16 4 0 0 0 0 5 16 4 0 0 0 0 16 17 4 0 0 0 0 2 17 4 0 0 0 0 M END > 405 > Cc1ccc2ccc(NC(=O)CCN)nc2n1 > 230.27 > 0.51 > 4 > 2 > 2 > 3 $$$$ Mrv2206 07082205062D 28 32 0 0 0 0 999 V2000 -3.9192 -2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 -2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 -1.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -1.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 -0.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 -0.7220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2517 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3956 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 -0.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 -1.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 -2.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -2.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 -0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 -1.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 -0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -2.1735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 10 25 1 0 0 0 0 17 26 1 0 0 0 0 9 26 1 0 0 0 0 26 27 1 0 0 0 0 6 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 406 > CCCCCN1C(=O)C2C(C1=O)C1(CO)c3ccccc3C2c2ccccc12 > 375.47 > 3.16 > 3 > 1 > 5 > 5 $$$$ Mrv2206 07082205062D 37 40 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 27 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > 407 > CNC1C(O)C2OC(OC3C(N)CC(N)C(O)C3O)C(N)CC2OC1OC1OC(CO)C(N)C(O)C1O > 539.58 > -6.51 > 16 > 11 > 4 > 6 $$$$ Mrv2206 07082205062D 37 40 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 22 34 1 0 0 0 0 34 35 1 0 0 0 0 18 35 1 0 0 0 0 35 36 1 0 0 0 0 3 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > 408 > CNC1C(O)C2OC(OC3C(N)CC(N)C(O)C3O)C(N)CC2OC1OC1OC(CO)C(N)C(O)C1O > 539.58 > -6.51 > 16 > 11 > 4 > 6 $$$$ Mrv2206 07082205062D 51 53 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 3.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 3.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 4.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 0.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -1.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 11 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 31 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 24 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 3 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 M END > 409 > CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O > 733.94 > 2.60 > 13 > 5 > 3 > 7 $$$$ Mrv2206 07082205062D 38 40 0 0 0 0 999 V2000 12.8044 0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6273 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8495 -0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1625 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1283 -1.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5158 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6131 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2307 -1.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1563 0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3329 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 0.9112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0527 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0169 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 -0.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5959 1.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9624 2.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 1.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2604 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 1.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 2.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6822 2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2253 3.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5055 2.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8720 3.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4152 4.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5918 4.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7817 5.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6954 3.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0619 4.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1522 3.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9756 3.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4324 2.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0659 1.7025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2558 2.4938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7126 1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5360 1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9928 1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 4 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 10 14 4 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 31 29 1 4 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 4 0 0 0 37 38 2 0 0 0 0 2 38 1 0 0 0 0 M END > 410 > CC(C)C1OC(=O)C2CCCN2C(=O)c2coc(CC(=O)CC(O)C=C(C)C=CCNC(=O)C=CC1C)n2 > 527.62 > 2.32 > 6 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 38 40 0 0 0 0 999 V2000 12.8044 0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6273 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8495 -0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1625 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1283 -1.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5158 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6131 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2307 -1.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1563 0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3329 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 0.9112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0527 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0169 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 -0.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5959 1.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9624 2.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 1.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2604 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 1.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 2.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6822 2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2253 3.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5055 2.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8720 3.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4152 4.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5918 4.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7817 5.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6954 3.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0619 4.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1522 3.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9756 3.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4324 2.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0659 1.7025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2558 2.4938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7126 1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5360 1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9928 1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 4 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 10 14 4 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 31 29 1 4 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 4 0 0 0 37 38 2 0 0 0 0 2 38 1 0 0 0 0 M END > 411 > CC(C)C1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)CC(O)C=C(C)C=CCNC(=O)C=CC1C)n2 > 525.60 > 2.38 > 6 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 33 35 0 0 0 0 999 V2000 -4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 412 > NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O > 483.52 > -7.17 > 15 > 11 > 3 > 6 $$$$ Mrv2206 07082205062D 96104 0 0 0 0 999 V2000 0.0172 -5.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 -4.5164 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6993 -4.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -3.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 -1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -0.8777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 -0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 -0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0991 -0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 -0.1015 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.3542 -0.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 0.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 1.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 0.8786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 2.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 2.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 3.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 4.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 4.5326 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0044 5.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 4.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 0.8647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0433 0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 0.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 0.0649 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3429 0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 -0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -2.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 -1.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 -0.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 1.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 -1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4813 -2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 -3.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 -4.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6575 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6575 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 -1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7681 -1.1250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2286 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3682 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3682 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0827 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0827 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3682 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3682 -1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3682 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1932 -1.1250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.6538 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6538 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -10.2914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -11.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -10.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -10.2914 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7145 -9.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -6.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -7.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 -8.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 -9.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -9.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -10.2914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -11.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 -10.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 -10.2914 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7107 -9.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 -8.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 10 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 18 22 4 0 0 0 0 21 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 24 30 4 0 0 0 0 23 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 1 0 0 0 0 38 40 4 0 0 0 0 40 41 4 0 0 0 0 35 41 4 0 0 0 0 34 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 6 45 4 0 0 0 0 45 46 4 0 0 0 0 42 46 4 0 0 0 0 33 47 1 0 0 0 0 47 48 2 0 0 0 0 31 48 1 0 0 0 0 9 49 1 0 0 0 0 49 50 2 0 0 0 0 7 50 1 0 0 0 0 5 51 4 0 0 0 0 51 52 4 0 0 0 0 2 52 4 0 0 0 0 53 54 1 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 2 0 0 0 0 58 61 1 0 0 0 0 57 62 4 0 0 0 0 62 63 4 0 0 0 0 54 63 4 0 0 0 0 64 65 1 0 0 0 0 65 66 4 0 0 0 0 66 67 4 0 0 0 0 67 68 4 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 2 0 0 0 0 69 72 1 0 0 0 0 68 73 4 0 0 0 0 73 74 4 0 0 0 0 65 74 4 0 0 0 0 75 76 1 0 0 0 0 76 77 4 0 0 0 0 77 78 4 0 0 0 0 78 79 4 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 2 0 0 0 0 80 83 1 0 0 0 0 79 84 4 0 0 0 0 84 85 4 0 0 0 0 76 85 4 0 0 0 0 86 87 1 0 0 0 0 87 88 4 0 0 0 0 88 89 4 0 0 0 0 89 90 4 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 91 93 2 0 0 0 0 91 94 1 0 0 0 0 90 95 4 0 0 0 0 95 96 4 0 0 0 0 87 96 4 0 0 0 0 M CHG 8 2 1 14 1 27 1 38 1 61 -1 72 -1 83 -1 94 -1 M STY 2 1 DAT 2 DAT M SAL 1 1 22 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 46 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 413 > Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2 > 1,363.60 > -9.42 > 2 > 2 > 13 > 8 $$$$ Mrv2206 07082205062D 42 46 0 0 0 0 999 V2000 0.2352 -2.2593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -1.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 0.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -0.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4429 0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 -0.3827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0585 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 0.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8662 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4154 0.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1249 -0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9326 -1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1912 -1.8370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5757 -1.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7679 -1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -2.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 -1.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2188 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -1.7742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4774 -2.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9283 -3.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 -4.1320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 -3.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 -3.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8619 -2.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -2.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 -1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 -0.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 -1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 1.5128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -0.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 23 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 8 34 1 0 0 0 0 33 35 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 5 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 3 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 414 > NCC1OC(OC2C3CCNC4C(O)C(O)C(CN)OC4OC4C(N)CC(N)C(O)C4OC(O3)C2O)C(N)C(O)C1O > 610.66 > -7.40 > 18 > 12 > 5 > 4 $$$$ Mrv2206 07082205062D 41 45 0 0 0 0 999 V2000 -0.0645 -1.6136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 -0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -0.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 0.5738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 -0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 -0.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 -0.0524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 -0.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3642 -1.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1563 -1.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3524 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1444 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3406 0.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 0.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 0.4229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 -2.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 -2.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 -2.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6166 -2.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 -3.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -4.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -3.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 -3.8443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -2.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 -1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2985 -0.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 -0.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 -1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6986 1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 1.9846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 1.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 1.9490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 0.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 22 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 8 33 1 0 0 0 0 32 34 1 0 0 0 0 7 34 1 0 0 0 0 34 35 1 0 0 0 0 5 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 3 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > 415 > NCC1OC(OC2C3CNC4C(O)C(O)C(CN)OC4OC4C(N)CC(N)C(O)C4OC(O3)C2O)C(N)C(O)C1O > 596.63 > -7.46 > 18 > 12 > 5 > 4 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 -1.8903 -4.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -3.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -4.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -3.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 -2.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6709 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 -4.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -5.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 -1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 -2.2086 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3502 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -1.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 11 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 5 27 1 0 0 0 0 M CHG 1 25 1 M END > 416 > COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC > 364.42 > 0.21 > 4 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 34 35 0 0 0 0 999 V2000 1.4289 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 6 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > 418 > NC1CC(N)C(OCCCCCCCCCCCCOC2C(N)CC(N)C(O)C2O)C(O)C1O > 490.69 > -1.36 > 10 > 8 > 2 > 15 $$$$ Mrv2206 07082205062D 38 41 0 0 0 0 999 V2000 2.8579 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -21.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -23.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -22.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -21.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 18 31 4 0 0 0 0 31 32 4 0 0 0 0 15 32 4 0 0 0 0 12 33 4 0 0 0 0 33 34 4 0 0 0 0 9 34 4 0 0 0 0 6 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 2 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > 419 > NC1CC(N)C(OCc2ccc(CCc3ccc(COC4C(N)CC(N)C(O)C4O)cc3)cc2)C(O)C1O > 530.67 > -1.31 > 10 > 8 > 4 > 9 $$$$ Mrv2206 07082205062D 40 43 0 0 1 0 999 V2000 -0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -16.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -16.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -16.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 21 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 20 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 25 30 1 6 0 0 0 30 31 3 0 0 0 0 17 32 1 0 0 0 0 32 33 2 0 0 0 0 14 33 1 0 0 0 0 5 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 3 0 0 0 0 34 39 1 0 0 0 0 39 40 3 0 0 0 0 M RAD 4 28 2 30 2 37 2 39 2 M END > 420 > OC1[C@H](O)[C@H](OCc2ccc(cc2)-c2ccc(COC3C(O)[C@H](O)[C@@H](CC3[N]#N)[N]#N)cc2)C(CC1[N]#N)[N]#N > 550.58 > 0 > 0 > 4 > 7 $$$$ Mrv2206 07082205062D 28 30 0 0 0 0 999 V2000 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 4 0 0 0 0 21 22 4 0 0 0 0 15 22 4 0 0 0 0 12 23 4 0 0 0 0 23 24 4 0 0 0 0 9 24 4 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 421 > NC1CC(N)C(OCc2ccc(CCc3ccc(CO)cc3)cc2)C(O)C1O > 386.49 > 0.83 > 6 > 5 > 3 > 7 $$$$ Mrv2206 07082205062D 11 11 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 422 > NC1CC(N)C(O)C(O)C1O > 162.19 > -3.31 > 5 > 5 > 1 > 0 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 10.7171 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 23.1650 -1.9520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 23.9900 -0.5230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 25 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 19 32 4 0 0 0 0 23 32 4 0 0 0 0 15 33 1 0 0 0 0 9 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > 423 > NCCCNCCOC1C(N)CC(N)C(OCSc2ccnc3cc(ccc23)C(F)(F)F)C1O > 503.59 > -0.01 > 8 > 5 > 3 > 12 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.9520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.5230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 27 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 21 34 4 0 0 0 0 25 34 4 0 0 0 0 M END > 424 > NCCCNCCOC1C(O)C(N)CC(N)C1OCSc1ccnc2cc(ccc12)C(F)(F)F > 503.59 > -0.01 > 8 > 5 > 3 > 12 $$$$ Mrv2206 07082205062D 33 35 0 0 0 0 999 V2000 -4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 425 > NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O > 484.50 > -7.06 > 15 > 11 > 3 > 6 $$$$ Mrv2206 07082205062D 52 56 0 0 0 0 999 V2000 -6.3235 -1.4223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -1.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 -4.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 -3.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 -4.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -5.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6618 -6.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 -4.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 -5.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 -6.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9672 -6.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6316 -7.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1166 -8.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7877 -6.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2726 -7.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1232 -5.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 -5.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9739 -4.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 1.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 -0.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7525 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7525 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4669 -1.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4669 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1814 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4669 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1814 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7525 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7525 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 12 34 1 0 0 0 0 7 34 1 0 0 0 0 34 35 1 0 0 0 0 5 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 3 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 42 51 1 0 0 0 0 51 52 1 0 0 0 0 M END > 426 > NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)CC3N)C2O)C(N)C(O)C1OC1OC(CO)C(O)C(O)C1O > 761.78 > -9.39 > 23 > 15 > 5 > 12 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 11 18 1 0 0 0 0 10 19 1 0 0 0 0 4 20 1 0 0 0 0 3 21 1 0 0 0 0 2 22 1 0 0 0 0 M END > 427 > NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O > 322.36 > -5.29 > 10 > 8 > 2 > 3 $$$$ Mrv2206 07082205062D 16 17 0 0 0 0 999 V2000 2.7791 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4377 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 0.9629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6571 -0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7190 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1670 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1051 -0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 7 16 4 0 0 0 0 M END > 430 > CN(C)CCCn1c(N)nc2ccccc12 > 218.30 > 1.42 > 3 > 1 > 2 > 4 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 -0.1712 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -3.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -4.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 -3.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 M END > 431 > Nc1nc2ccccc2n1CCCN1CCCC1 > 244.34 > 1.82 > 3 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 3.4432 -7.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 -6.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 -6.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 -5.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 -4.8259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 -4.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 -3.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -3.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -2.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 -4.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 -3.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 -3.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 -2.3509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6336 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 -2.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8886 -1.0814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7136 -1.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 -0.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3275 -1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9685 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 13 22 4 0 0 0 0 M END > 432 > CCCCN(CCCC)CCCn1c(N)nc2ccccc12 > 302.47 > 4.06 > 3 > 1 > 2 > 10 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 -1.6252 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 2.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 2.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 1.0441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 2.0361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 2.0361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 433 > COc1cccc2n(CCCN(C)C)c(N)nc12 > 248.33 > 1.26 > 4 > 1 > 2 > 5 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 -4.5667 3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0146 4.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 4.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 4.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 3.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 3.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 3.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 2.4502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 2.0697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 3.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5889 3.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 3.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 2.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 6 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 434 > COc1ccc2n(CCCN(C)C)c(N)nc2c1 > 248.33 > 1.26 > 4 > 1 > 2 > 5 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 -1.8049 -2.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 -0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 -0.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 1.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 2.6504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 2.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 3.0309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 1.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 0.4209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 14 21 4 0 0 0 0 10 21 4 0 0 0 0 21 22 4 0 0 0 0 7 22 4 0 0 0 0 M END > 435 > CC(C)CCOc1ccc2nc(N)n(CCCN(C)C)c2c1 > 304.44 > 2.87 > 4 > 1 > 2 > 8 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 2.1830 -3.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 -2.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -1.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 -1.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 0.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 1.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.4209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 0.4209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 10 17 4 0 0 0 0 6 17 4 0 0 0 0 17 18 4 0 0 0 0 3 18 4 0 0 0 0 M END > 436 > COc1ccc2nc(N)n(CCCN(C)C)c2c1 > 248.33 > 1.26 > 4 > 1 > 2 > 5 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 2.3123 -3.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -2.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 -3.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 -3.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 -4.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -3.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -2.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 -1.9302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 -0.5101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -1.6527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -1.6527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0599 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -2.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 -2.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 11 18 4 0 0 0 0 3 18 4 0 0 0 0 7 18 4 0 0 0 0 M END > 437 > COc1cccc2nc(N)n(CCCN(C)C)c12 > 248.33 > 1.26 > 4 > 1 > 2 > 5 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 -0.1712 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -3.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -4.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -3.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 -2.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -2.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 M END > 438 > Nc1nc2ccccc2n1CCCN1CCOCC1 > 260.34 > 1.20 > 4 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 3.6801 -3.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -3.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 -2.9343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -2.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 -2.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 -2.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9801 -2.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3926 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 -0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 -0.5801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6701 -0.1996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3846 -0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1692 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7823 -0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6108 -1.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8262 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2131 -1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 9 18 4 0 0 0 0 M END > 439 > CCN(CC)CCCn1c(N)nc2ccccc12 > 246.36 > 2.13 > 3 > 1 > 2 > 6 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 4 13 4 0 0 0 0 M END > 440 > CCCn1c(N)nc2ccccc12 > 175.24 > 2.22 > 2 > 1 > 2 > 2 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 -3.4143 2.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 1.5447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -0.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 -1.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 -1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -1.9121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 -1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -0.5939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 -0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 0.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 1.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 2.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6243 0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -0.9623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 11 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 13 25 1 0 0 0 0 M END > 441 > CN(C)CC1CNc2nc3ccc4OCC(CN(C)C)Cc4c3n2C1 > 343.48 > 1.55 > 5 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 -6.0643 -2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 -2.2094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 -2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 -2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 -2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 -2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 -3.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -3.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -3.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -3.7018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 -3.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -2.3670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 -1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -1.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 -0.6871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 -1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 -2.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 -2.9482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 11 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 13 24 1 0 0 0 0 M END > 442 > CN(C)CCCOc1ccc2nc3NCC(CN(C)C)Cn3c2c1 > 331.46 > 1.46 > 5 > 1 > 3 > 7 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 -5.5670 6.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 6.3852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 7.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 5.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 5.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 5.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 5.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 6.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 6.9702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 6.1695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 14 21 4 0 0 0 0 21 22 4 0 0 0 0 11 22 4 0 0 0 0 7 22 4 0 0 0 0 M END > 443 > CN(C)CCCn1c(N)nc2ccc(OCCN(C)C)cc12 > 305.43 > 1.28 > 5 > 1 > 2 > 8 $$$$ Mrv2206 07082205062D 24 25 0 0 0 0 999 V2000 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -2.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3814 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -3.5549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 -4.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 -4.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 -5.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -5.9088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -5.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0912 -6.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 16 23 4 0 0 0 0 12 23 4 0 0 0 0 23 24 4 0 0 0 0 9 24 4 0 0 0 0 M END > 444 > CN(C)CCCCOc1ccc2nc(N)n(CCCN(C)C)c2c1 > 333.48 > 1.86 > 5 > 1 > 2 > 10 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 2.7791 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4377 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 0.9629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6571 -0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7190 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1670 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1051 -0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9475 -2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 -3.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9411 -4.2163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7258 -3.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7696 -5.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2532 -2.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 7 16 4 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 14 23 1 0 0 0 0 M END > 445 > CN(C)CCCn1c(N)nc2ccc3OC(CN(C)C)Cc3c12 > 317.44 > 1.38 > 5 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 4.9471 -2.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 -1.5118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4578 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 -0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 0.9324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 2.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 -1.3961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -2.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 0.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 0.9952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 1.9451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 2 0 0 0 0 11 25 1 0 0 0 0 M END > 446 > CN(C)CC1CNC2=Nc3ccc4OCC(CN(C)C)Cc4c3C2C1 > 342.49 > 1.43 > 5 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 23 24 0 0 0 0 999 V2000 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -2.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3814 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -3.5549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 -4.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 -4.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 -5.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -5.9088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -5.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0912 -6.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 15 22 4 0 0 0 0 11 22 4 0 0 0 0 22 23 4 0 0 0 0 8 23 4 0 0 0 0 M END > 447 > CN(C)CCCOc1ccc2nc(N)n(CCCN(C)C)c2c1 > 319.45 > 1.34 > 5 > 1 > 2 > 9 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 2.7791 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4377 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 0.9629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6571 -0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7190 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1670 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4220 -2.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7810 -2.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5879 -2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8429 -3.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2908 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4839 -3.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1051 -0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 14 22 4 0 0 0 0 22 23 4 0 0 0 0 11 23 4 0 0 0 0 7 23 4 0 0 0 0 M END > 448 > CN(C)CCCn1c(N)nc2ccc(Oc3ccccc3)cc12 > 310.40 > 2.92 > 3 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 -4.2449 1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 1.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 0.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1015 1.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 1.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 -0.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 0.1787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 1.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 1.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 2.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 2.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 3.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 4.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 5.0863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 5.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 3.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 3.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 7 16 4 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 14 24 1 0 0 0 0 M END > 449 > CN(C)CCCn1c(N)nc2ccc3CCC(CN(C)C)Cc3c12 > 329.49 > 2.51 > 4 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 16 17 0 0 0 0 999 V2000 2.7791 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4377 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 0.9629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6571 -0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7190 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1670 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1051 -0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 11 16 1 0 0 0 0 M END > 450 > CN(C)CCCn1c(N)nc2ccccc12 > 218.30 > 1.42 > 3 > 1 > 2 > 4 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 -0.9851 -3.2777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 9 14 1 0 0 0 0 M END > 451 > CCCn1c(N)nc2ccccc12 > 175.24 > 2.22 > 2 > 1 > 2 > 2 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 -0.1712 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -3.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -4.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 -3.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 M END > 452 > Nc1nc2ccccc2n1CCCN1CCCC1 > 244.34 > 1.82 > 3 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 3.6801 -3.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -3.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 -2.9343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -2.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 -2.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 -2.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9801 -2.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3926 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 -0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 -0.5801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6701 -0.1996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3846 -0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1692 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7823 -0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6108 -1.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8262 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2131 -1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 13 18 1 0 0 0 0 M END > 453 > CCN(CC)CCCn1c(N)nc2ccccc12 > 246.36 > 2.13 > 3 > 1 > 2 > 6 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 -0.1712 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -3.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -4.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -3.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 -2.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -2.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 M END > 454 > Nc1nc2ccccc2n1CCCN1CCOCC1 > 260.34 > 1.20 > 4 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 3.4432 -7.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 -6.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 -6.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 -5.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 -4.8259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 -4.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 -3.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -3.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -2.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 -4.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 -3.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 -3.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 -2.3509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6336 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 -2.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8886 -1.0814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7136 -1.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 -0.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3275 -1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9685 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 17 22 1 0 0 0 0 M END > 455 > CCCCN(CCCC)CCCn1c(N)nc2ccccc12 > 302.47 > 4.06 > 3 > 1 > 2 > 10 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 2.1830 -3.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 -2.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -1.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 -1.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 0.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 1.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.4209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 0.4209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 10 17 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 M END > 456 > COc1ccc2nc(N)n(CCCN(C)C)c2c1 > 248.33 > 1.26 > 4 > 1 > 2 > 5 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 -4.1265 -0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 0.5295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 2.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 2.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8417 3.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 2.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 2.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 2.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 2.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 2.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 2.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 1.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7056 0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 0.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 8 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 M END > 457 > COc1cccc2n(CCCN(C)C)c(N)nc12 > 248.33 > 1.26 > 4 > 1 > 2 > 5 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 -4.5667 3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0146 4.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 4.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 4.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 3.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 3.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5889 3.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 3.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 2.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 2.0697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 2.4502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 3.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 3.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 M END > 458 > COc1ccc2n(CCCN(C)C)c(N)nc2c1 > 248.33 > 1.26 > 4 > 1 > 2 > 5 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 -3.9870 1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 0.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 -0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 -1.2111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -1.2111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 -2.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 -2.5836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 -2.2031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3882 -1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6431 -0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 M END > 459 > COc1cccc2nc(N)n(CCCN(C)C)c12 > 248.33 > 1.26 > 4 > 1 > 2 > 5 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 2.7791 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4377 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 0.9629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6571 -0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7190 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1670 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4220 -2.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -2.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7810 -2.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5879 -2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8429 -3.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2908 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4839 -3.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1051 -0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 7 23 1 0 0 0 0 11 23 1 0 0 0 0 M END > 460 > CN(C)CCCn1c(N)nc2ccc(Oc3ccccc3)cc12 > 310.40 > 2.92 > 3 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 23 24 0 0 0 0 999 V2000 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -2.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3814 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -3.5549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 -4.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 -4.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 -5.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -5.9088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -5.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0912 -6.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 15 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 8 23 1 0 0 0 0 M END > 461 > CN(C)CCCOc1ccc2nc(N)n(CCCN(C)C)c2c1 > 319.45 > 1.34 > 5 > 1 > 2 > 9 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 -5.5670 6.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 6.3852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 7.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 5.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 5.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 5.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 5.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 6.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 6.9702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 6.1695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 11 22 1 0 0 0 0 M END > 462 > CN(C)CCCn1c(N)nc2ccc(OCCN(C)C)cc12 > 305.43 > 1.28 > 5 > 1 > 2 > 8 $$$$ Mrv2206 07082205062D 24 25 0 0 0 0 999 V2000 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -2.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3814 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -3.5549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 -4.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 -4.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 -5.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -5.9088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -5.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0912 -6.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 16 23 1 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 9 24 1 0 0 0 0 M END > 463 > CN(C)CCCCOc1ccc2nc(N)n(CCCN(C)C)c2c1 > 333.48 > 1.86 > 5 > 1 > 2 > 10 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 -1.8049 -2.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 -0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 -0.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 1.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 2.6504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 2.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 3.0309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 1.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 0.4209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 14 21 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 M END > 464 > CC(C)CCOc1ccc2nc(N)n(CCCN(C)C)c2c1 > 304.44 > 2.87 > 4 > 1 > 2 > 8 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 6.0643 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 -2.2094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 -3.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4932 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2077 -2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9221 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6366 -2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3511 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3511 -0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0656 -0.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7800 -0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5646 -0.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0496 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8700 -1.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2056 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7207 -2.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0562 -3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8767 -3.7317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3616 -3.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2123 -4.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9002 -2.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5646 -2.0518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7800 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0656 -2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 11 23 1 0 0 0 0 23 24 2 0 0 0 0 8 24 1 0 0 0 0 M END > 467 > CN(C)CCCOc1ccc2nc3NCC(CN(C)C)Cn3c2c1 > 331.46 > 1.46 > 5 > 1 > 3 > 7 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 2.7791 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3514 -0.4096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4377 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 0.9629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6571 -0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7190 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1670 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2532 -2.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 -3.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9411 -4.2163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7258 -3.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7696 -5.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9475 -2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1051 -0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 7 23 1 0 0 0 0 11 23 1 0 0 0 0 M END > 468 > CN(C)CCCn1c(N)nc2ccc3OC(CN(C)C)Cc3c12 > 317.44 > 1.38 > 5 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 2.8159 1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 1.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 2.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 1.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4745 2.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8614 3.3682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2815 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6940 2.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7559 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2039 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4588 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9068 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0998 -0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5478 -1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8027 -1.9199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2507 -2.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8449 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3969 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 14 23 1 0 0 0 0 23 24 2 0 0 0 0 7 24 1 0 0 0 0 11 24 1 0 0 0 0 M END > 469 > CN(C)CCCn1c(N)nc2ccc3CCC(CN(C)C)Cc3c12 > 329.49 > 2.51 > 4 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 2.3138 -2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -1.8799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 -1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 -1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1645 0.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3350 1.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7905 1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5611 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6910 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5914 -0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9508 -0.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 -1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4401 -2.2206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5700 -3.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 -1.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2799 0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 0.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 5 25 1 0 0 0 0 M END > 470 > CN(C)CC1CNc2nc3ccc4OCC(CN(C)C)Cc4c3n2C1 > 343.48 > 1.55 > 5 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 40 44 0 0 0 0 999 V2000 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -10.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 19 25 4 0 0 0 0 15 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 12 28 4 0 0 0 0 10 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 31 38 1 0 0 0 0 30 39 4 0 0 0 0 8 39 4 0 0 0 0 7 40 1 0 0 0 0 2 40 1 0 0 0 0 M END > 471 > NC1CC(N)CN(C1)c1nc(Nc2ccc(NC(=O)c3ccc(Cl)cc3)c(O)c2)nc(n1)N1CC(N)CC(N)C1 > 568.08 > 0.66 > 12 > 7 > 5 > 6 $$$$ Mrv2206 07082205062D 43 48 0 0 0 0 999 V2000 -8.5737 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 19 28 4 0 0 0 0 28 29 1 0 0 0 0 15 30 4 0 0 0 0 30 31 4 0 0 0 0 12 31 4 0 0 0 0 10 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 34 41 1 0 0 0 0 33 42 4 0 0 0 0 8 42 4 0 0 0 0 7 43 1 0 0 0 0 2 43 1 0 0 0 0 M END > 472 > NC1CC(N)CN(C1)c1nc(Nc2ccc(NC(=O)c3cc4ccccc4cc3O)cc2)nc(n1)N1CC(N)CC(N)C1 > 583.70 > 1.01 > 12 > 7 > 6 > 6 $$$$ Mrv2206 07082205062D 42 46 0 0 0 0 999 V2000 -8.5737 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 19 28 4 0 0 0 0 28 29 1 0 0 0 0 15 30 4 0 0 0 0 30 31 4 0 0 0 0 12 31 4 0 0 0 0 10 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 34 41 1 0 0 0 0 33 42 4 0 0 0 0 8 42 4 0 0 0 0 M END > 473 > NCCN(CCN)c1nc(Nc2ccc(NC(=O)c3cc4ccccc4cc3O)cc2)nc(n1)N1CC(N)CC(N)C1 > 571.69 > 0.98 > 12 > 7 > 5 > 10 $$$$ Mrv2206 07082205062D 26 27 0 0 0 0 999 V2000 -0.6078 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -1.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -2.3782 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -1.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -2.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -2.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 -2.6753 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 -2.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 -1.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -3.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -3.4401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -3.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -2.3782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 1 17 1 M END > 474 > Cc1c(CCOP(O)(=O)OP(O)(O)=O)sc[n+]1Cc1cnc(C)nc1N > 425.31 > -5.92 > 8 > 4 > 2 > 8 $$$$ Mrv2206 07082205062D 19 20 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 2 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 2 19 1 0 0 0 0 M CHG 1 7 1 M END > 475 > Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1 > 259.33 > -3.86 > 4 > 2 > 2 > 4 $$$$ Mrv2206 07082205062D 27 28 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -7.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -8.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 11 23 2 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 2 27 1 0 0 0 0 M CHG 1 7 1 M END > 476 > Cc1ncc(C[n+]2cccc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1 > 419.29 > -6.84 > 8 > 4 > 2 > 8 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -0.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4888 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -2.3782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -3.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 -3.4401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -3.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 M CHG 1 9 1 M END > 477 > Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N > 265.35 > -3.10 > 4 > 2 > 2 > 4 $$$$ Mrv2206 07082205062D 26 27 0 0 0 0 999 V2000 2.2501 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.5277 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0597 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 2.2581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 1.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 1.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 1.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 1.0957 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 1.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 0.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 1.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 0.5145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -0.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6039 0.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 3.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 6.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 6.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 10 22 4 0 0 0 0 7 22 4 0 0 0 0 22 23 1 0 0 0 0 5 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 2 26 4 0 0 0 0 M CHG 1 7 1 M END > 478 > Cc1c(CCOP(O)(=O)OP(O)(O)=O)sc[n+]1Cc1cnc(C)nc1N > 425.31 > -5.92 > 8 > 4 > 2 > 8 $$$$ Mrv2206 07082205062D 26 30 0 0 0 0 999 V2000 3.1037 -1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 -1.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 -2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1805 -2.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 -3.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -3.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 -2.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 -4.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -4.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 -4.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -5.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 -5.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 -5.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 -5.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 -4.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -4.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2239 -3.5204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0269 -3.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7048 -3.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4509 -3.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5191 -4.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8411 -4.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 -4.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 -4.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4468 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -3.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 15 23 4 0 0 0 0 18 23 4 0 0 0 0 16 24 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 10 26 1 0 0 0 0 5 26 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 17 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 483 > COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12 > 354.45 > 2.10 > 3 > 2 > 5 > 2 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 14 22 1 0 0 0 0 M CHG 1 11 1 M END > 484 > Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1 > 303.25 > 2.77 > 7 > 6 > 3 > 1 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 11 19 4 0 0 0 0 10 20 4 0 0 0 0 20 21 4 0 0 0 0 6 21 4 0 0 0 0 21 22 4 0 0 0 0 2 22 4 0 0 0 0 M CHG 1 20 1 M END > 485 > Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1 > 303.25 > 2.77 > 7 > 6 > 3 > 1 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 8 21 1 0 0 0 0 M END > 486 > Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O > 286.24 > 2.46 > 6 > 4 > 3 > 1 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 5 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 2 21 4 0 0 0 0 14 21 4 0 0 0 0 M END > 487 > Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O > 286.24 > 2.46 > 6 > 4 > 3 > 1 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 15 22 1 0 0 0 0 M END > 488 > Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O > 302.24 > 2.16 > 7 > 5 > 3 > 1 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 6 13 4 0 0 0 0 5 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 2 22 4 0 0 0 0 15 22 4 0 0 0 0 M END > 489 > Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O > 302.24 > 2.16 > 7 > 5 > 3 > 1 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 -0.4614 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 -2.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -1.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -3.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 -3.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -4.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -5.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -4.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 -4.3914 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7792 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 2 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 5 26 1 0 0 0 0 M CHG 1 24 1 M END > 490 > COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC > 352.41 > -1.22 > 4 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -4.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > 491 > CC1(C)C(Cl)C(Cl)CC2(C)C(CC(O)C3CC(=O)NC3=O)C(=C)C(O)CC12 > 418.36 > 1.81 > 4 > 3 > 3 > 3 $$$$ Mrv2206 07082205062D 55 59 0 0 0 0 999 V2000 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -2.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5003 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -3.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 -2.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 -3.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 -4.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 -5.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 -5.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0974 -6.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -7.1254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 -6.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 -7.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -7.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 -6.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 -6.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -6.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 -5.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -2.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 4 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 35 40 4 0 0 0 0 40 41 4 0 0 0 0 32 41 4 0 0 0 0 26 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 3 54 1 0 0 0 0 49 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > 492 > CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C2NC(=O)OC12C)OCC=Cc1cnc2ccccc2c1 > 765.95 > 5.79 > 10 > 2 > 5 > 8 $$$$ Mrv2206 07082205062D 24 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 493 > COC1OC(CN)C(O)C(OC2OC(CO)C(O)C(O)C2N)C1N > 353.37 > -4.38 > 11 > 7 > 2 > 5 $$$$ Mrv2206 07082205062D 24 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 494 > COC1OC(CN)C(O)C(OC2OC(CN)C(O)C(O)C2N)C1N > 352.39 > -4.49 > 11 > 7 > 2 > 5 $$$$ Mrv2206 07082205062D 24 25 0 0 0 0 999 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 495 > COC1OC(CO)C(OC2OC(CN)C(O)C(O)C2N)C(O)C1N > 353.37 > -4.38 > 11 > 7 > 2 > 5 $$$$ Mrv2206 07082205062D 24 25 0 0 0 0 999 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 496 > COC1OC(CN)C(OC2OC(CO)C(O)C(O)C2N)C(O)C1N > 353.37 > -4.38 > 11 > 7 > 2 > 5 $$$$ Mrv2206 07082205062D 24 25 0 0 0 0 999 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 497 > COC1OC(CN)C(OC2OC(CN)C(O)C(O)C2N)C(O)C1N > 352.39 > -4.49 > 11 > 7 > 2 > 5 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 20 33 1 0 0 0 0 3 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > 498 > COC1OC(CN)C(OC2OC(C)C(N)C(O)C2O)C(OC2OC(CN)C(O)C(O)C2N)C1N > 497.55 > -5.32 > 15 > 9 > 3 > 7 $$$$ Mrv2206 07082205062D 33 35 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 21 32 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 499 > COC1OC(CN)C(OC2OC(CN)C(O)C(O)C2N)C(OC2OC(CO)C(O)C2O)C1N > 484.50 > -5.63 > 15 > 9 > 3 > 8 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 23 31 1 0 0 0 0 31 32 1 0 0 0 0 21 33 1 0 0 0 0 3 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > 500 > COC1OC(CN)C(OC2OC(CN)C(O)C(O)C2N)C(OC2OC(C)C(N)C(O)C2O)C1N > 497.55 > -5.32 > 15 > 9 > 3 > 7 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 1.3222 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 2.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -3.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -3.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -4.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -5.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -5.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -5.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -4.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 -3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 11 23 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 6 31 4 0 0 0 0 31 32 4 0 0 0 0 3 32 4 0 0 0 0 M END > 501 > COc1ccc(cc1)N1C(Cc2ccccc2)C(COC(=O)Cc2ccccc2)OC1=O > 431.49 > 5.08 > 4 > 0 > 4 > 9 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 2.7512 -1.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 -3.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 -4.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -4.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 -3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6251 -3.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 -4.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 -4.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9540 -5.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -4.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -4.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 -5.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -5.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -4.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 -5.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 -5.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 -4.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -4.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 -4.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -3.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 12 23 1 0 0 0 0 2 23 1 0 0 0 0 M END > 502 > O=C(OCC1OC(=O)NC1Cc1ccccc1)C1CCCCC1 > 317.38 > 3.64 > 2 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 32 35 0 0 1 0 999 V2000 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.1974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6914 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -5.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 -5.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 -5.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 -4.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -4.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -4.9820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2460 -5.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -6.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 -8.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -9.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 -9.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 -8.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 18 30 1 0 0 0 0 30 31 1 0 0 0 0 9 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > 503 > COc1ccc(cc1)N1[C@H](Cc2ccccc2)[C@@H](COC(=O)Cc2ccccc2)OC1=O > 431.49 > 5.08 > 4 > 0 > 4 > 9 $$$$ Mrv2206 07082205062D 24 26 0 0 1 0 999 V2000 0.9684 -5.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -5.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -5.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 -5.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -3.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -3.9690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1981 -3.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 -2.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -2.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 -3.6915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 -4.3046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0370 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 -5.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4348 -4.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 -5.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 -5.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 -6.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -6.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 M END > 504 > O=C(Cc1ccccc1)OC[C@H]1OC(=O)N[C@@H]1Cc1ccccc1 > 325.36 > 3.36 > 2 > 1 > 3 > 7 $$$$ Mrv2206 07082205062D 23 25 0 0 1 0 999 V2000 2.7512 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -2.5366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4186 -3.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 -4.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -3.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -3.0215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2991 -2.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -3.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 -4.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 -4.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -4.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -3.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 -3.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 M END > 505 > O=C(OC[C@H]1OC(=O)N[C@@H]1Cc1ccccc1)C1CCCCC1 > 317.38 > 3.64 > 2 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 31 34 0 0 0 0 999 V2000 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 21 27 4 0 0 0 0 27 28 4 0 0 0 0 18 28 4 0 0 0 0 8 29 4 0 0 0 0 29 30 4 0 0 0 0 5 30 4 0 0 0 0 30 31 4 0 0 0 0 2 31 4 0 0 0 0 M END > 509 > Cc1ccc2ccc(NCCCNCCCNc3ccc4ccc(C)nc4n3)nc2n1 > 415.55 > 2.46 > 7 > 3 > 4 > 10 $$$$ Mrv2206 07082205062D 34 37 0 0 0 0 999 V2000 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 2 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 24 30 4 0 0 0 0 30 31 4 0 0 0 0 21 31 4 0 0 0 0 8 32 4 0 0 0 0 32 33 4 0 0 0 0 5 33 4 0 0 0 0 33 34 4 0 0 0 0 2 34 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 29 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 510 > Cc1ccc2ccc(NC(=O)CCNCCC(=O)NCc3ccc4ccc(=O)[nH]c4n3)nc2n1 > 459.51 > 7 > 4 > 4 > 9 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 7 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 511 > Nc1nc(N)c2[nH]cnc2n1 > 150.15 > -0.72 > 5 > 3 > 2 > 0 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 2 0 0 0 0 9 11 4 0 0 0 0 2 11 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 11 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 512 > Nc1nc2[nH]ccc2c(=O)[nH]1 > 150.14 > -0.33 > 3 > 3 > 2 > 0 $$$$ Mrv2206 07082205062D 52 56 0 0 1 0 999 V2000 -6.3235 -1.4223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 -0.1848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8946 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -0.1848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4656 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 -1.9072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0136 -1.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -2.6919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3631 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 -4.1992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7221 -3.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 -4.9529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0510 -5.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 -5.5341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6618 -6.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 -4.7804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3329 -4.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 -5.3616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4823 -6.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9672 -6.7827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6316 -7.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1166 -8.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7877 -6.6965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2726 -7.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1232 -5.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 -5.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9739 -4.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 -1.9072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9177 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 0.6402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4656 1.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 1.0527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8946 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 0.6402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3235 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 -0.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7525 -0.5973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7525 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4669 -1.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4669 -0.1848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1814 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4669 0.6402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1814 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7525 1.0527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7525 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 14 1 0 0 0 0 22 23 1 1 0 0 0 24 23 1 6 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 12 34 1 0 0 0 0 34 7 1 0 0 0 0 34 35 1 6 0 0 0 36 5 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 40 3 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 44 43 1 0 0 0 0 44 45 1 6 0 0 0 45 46 1 0 0 0 0 47 44 1 0 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 51 42 1 0 0 0 0 51 52 1 6 0 0 0 M END > 514 > NC[C@@H]1O[C@H](OC2[C@@H](CO)O[C@@H](OC3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@@H]3O[C@@H](CO)[C@H](O)CC3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O > 761.78 > -9.39 > 23 > 15 > 5 > 12 $$$$ Mrv2206 07082205062D 22 23 0 0 1 0 999 V2000 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 13 11 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 7 1 0 0 0 0 15 16 1 1 0 0 0 17 5 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 3 1 0 0 0 0 21 22 1 1 0 0 0 M END > 515 > NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O > 322.36 > -5.29 > 10 > 8 > 2 > 3 $$$$ Mrv2206 07082205062D 31 33 0 0 1 0 999 V2000 4.8946 6.8277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 5.5902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1801 4.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 4.3527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4656 3.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 3.1152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8946 3.5277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8946 4.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 2.2902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3235 1.8777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.8777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8946 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 2.2902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4656 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 0.5678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -0.2169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3631 -0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 -0.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -0.2169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5682 -0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 0.5678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0136 0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 4.7652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0367 4.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 5.5902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0367 6.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 6.0027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4656 6.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 6 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 13 11 1 0 0 0 0 13 14 1 6 0 0 0 15 13 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 0 0 0 0 22 19 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 17 1 0 0 0 0 24 25 1 1 0 0 0 26 5 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 3 1 0 0 0 0 30 31 1 6 0 0 0 M END > 517 > NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O > 454.48 > -6.43 > 14 > 10 > 3 > 6 $$$$ Mrv2206 07082205062D 87 97 0 0 0 0 999 V2000 10.7427 3.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9786 2.9758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1019 1.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5175 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4049 0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1957 0.6001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9175 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3927 0.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5365 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9845 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3970 -1.6724 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2039 -1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2902 -0.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5194 -2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2412 -2.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9481 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9332 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6401 -3.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3997 -3.5284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9406 -4.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7625 -4.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1879 -3.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9916 -3.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6146 -3.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4577 -2.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3945 -3.2873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6352 -4.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4600 -4.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7291 -3.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0705 -2.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0855 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8073 -1.5902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3786 -1.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0630 -4.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3034 -4.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5153 -4.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7115 -4.6722 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.2114 -3.8244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5045 -3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3126 -4.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8422 -4.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4041 -5.5332 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.6039 -5.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5473 -4.5096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8034 -6.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8421 -6.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0703 -7.2297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5546 -6.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0077 -5.8963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4444 -6.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4208 -7.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6948 -7.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1232 -7.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8491 -7.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5515 -8.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5279 -8.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8020 -9.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0996 -8.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6328 -6.5752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8720 -6.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 -6.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1976 -5.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 -5.1717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -4.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 -4.7901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 -3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4764 -3.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0036 -2.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 -2.5769 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 -3.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -3.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -3.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 -3.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2866 -1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4339 -0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8673 -1.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 -0.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 0.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9938 0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7613 0.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2863 0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8432 1.5142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0445 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4080 1.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 10 14 4 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 24 35 1 0 0 0 0 35 36 1 0 0 0 0 22 36 1 0 0 0 0 21 37 4 0 0 0 0 37 38 4 0 0 0 0 19 38 4 0 0 0 0 18 39 4 0 0 0 0 39 40 4 0 0 0 0 15 40 4 0 0 0 0 40 41 1 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 41 45 4 0 0 0 0 44 46 1 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 46 50 4 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 54 59 4 0 0 0 0 51 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 4 0 0 0 0 68 69 4 0 0 0 0 69 70 4 0 0 0 0 70 71 4 0 0 0 0 67 71 4 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 69 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 75 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 4 0 0 0 0 83 84 4 0 0 0 0 6 84 1 0 0 0 0 84 85 4 0 0 0 0 85 86 4 0 0 0 0 82 86 4 0 0 0 0 86 87 1 0 0 0 0 M END > 518 > CNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(nc2-c2csc(n2)-c2csc(n2)C(NC(=O)CNC(=O)c2nc(sc2COC)C(NC(=O)c2nc1sc2C)C(C)C)C(O)c1ccccc1)-c1nc(cs1)C1=NC(CO1)C(=O)N1CCCC1C(N)=O > 1,290.51 > 4.27 > 17 > 7 > 11 > 11 $$$$ Mrv2206 07082205062D 40 42 0 0 0 0 999 V2000 2.8579 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 9 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 30 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 519 > NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O > 585.61 > -8.58 > 17 > 13 > 3 > 10 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 9.9159 -1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9159 -0.9694 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 9.2014 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4869 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 0.2681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0580 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3435 -0.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0580 -1.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6304 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3448 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0985 -0.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6505 -1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4710 -1.1607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8835 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6905 -0.6177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7767 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4442 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1978 -1.5876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3579 -2.7436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6043 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9368 -2.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0231 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2380 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5736 -2.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4311 -1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8180 -2.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 17 23 4 0 0 0 0 14 23 4 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 1 2 1 M END > 520 > C[S+](CCC(N)C(O)=O)CC1OC(C(O)C1O)n1cnc2c(N)ncnc12 > 399.45 > -5.32 > 10 > 5 > 3 > 7 $$$$ Mrv2206 07082205062D 93100 0 0 0 0 999 V2000 -14.7652 8.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1646 7.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3745 8.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7739 7.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9838 7.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3832 7.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5728 6.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0347 5.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2124 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8601 6.6169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0379 6.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6855 7.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8633 7.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5109 8.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6887 8.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3363 9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 9.1261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1617 9.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 9.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 9.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 10.6858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 10.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 11.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 11.5674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 10.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 10.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 10.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 9.4651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 8.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 8.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 7.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 7.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 6.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 5.8032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 6.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 6.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 6.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 5.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 5.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 4.3842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 3.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 4.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 4.0955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 2.7774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 3.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.5962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 12.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 12.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 12.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 13.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 13.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 14.7092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 15.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 14.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 14.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 15.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 16.0413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 15.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 16.4523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4631 5.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2660 5.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8913 4.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7379 3.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9592 3.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3339 4.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8058 2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0271 2.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4312 2.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2099 2.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8352 2.0520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3632 3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1420 3.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7673 3.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6139 2.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2392 1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0858 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3071 0.7033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0179 2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6432 1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1713 2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9500 3.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5460 3.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6994 4.2182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3338 6.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0389 6.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7942 8.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0041 8.8372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3948 9.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2052 9.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1849 8.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7855 9.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 42 47 1 0 0 0 0 47 48 1 0 0 0 0 24 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 52 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 55 60 1 0 0 0 0 60 61 1 0 0 0 0 8 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 65 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 77 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 75 84 1 0 0 0 0 84 85 1 0 0 0 0 63 86 1 0 0 0 0 7 86 1 0 0 0 0 86 87 1 0 0 0 0 5 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 3 92 1 0 0 0 0 92 93 1 0 0 0 0 M END > 521 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3cnc4c(N)ncnc34)C(=O)Cn3cnc4c(N)ncnc34)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,354.53 > -11.19 > 31 > 17 > 8 > 33 $$$$ Mrv2206 07082205062D 92 98 0 0 0 0 999 V2000 -5.6521 -1.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -1.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -2.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0810 -3.1752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0810 -4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -4.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6521 -4.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -5.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0810 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7955 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5099 -5.6502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2244 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2244 -4.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9389 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6533 -5.2377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.3678 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0823 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7968 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5112 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2257 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9402 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6546 -5.6502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -16.3691 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0836 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1698 -6.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.9768 -6.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3124 -7.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8274 -8.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0069 -7.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6714 -7.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.5220 -8.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7015 -8.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.8576 -9.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6781 -9.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0136 -10.2382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.1630 -8.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9835 -8.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.3190 -9.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8341 -10.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1697 -11.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6847 -11.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0203 -12.4992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.9901 -11.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3257 -11.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.4751 -10.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.2955 -10.5831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.1395 -9.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.6244 -9.0758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.3893 -5.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2098 -5.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8373 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0088 -4.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3957 -3.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6111 -4.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9980 -3.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -3.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6003 -3.3615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.1695 -2.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5564 -2.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.9541 -2.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1257 -1.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.5672 -3.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3518 -2.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6521 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9376 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9376 -4.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 -5.6502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 -5.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 -4.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 -4.4127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -3.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 -6.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -5.6502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -6.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -6.6423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -5.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 -4.5301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -4.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -4.9716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -5.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 -6.3694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7955 -2.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5099 -3.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7955 -1.9377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0810 -1.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0810 -0.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 26 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 24 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 53 62 1 0 0 0 0 62 63 1 0 0 0 0 8 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 70 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 78 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 81 86 1 0 0 0 0 86 87 1 0 0 0 0 4 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 2 91 1 0 0 0 0 91 92 2 0 0 0 0 M END > 522 > Cc1cn(CC(=O)N(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)CC(=O)NCCN(CC(N)=O)C(=O)Cn2cnc3c(N)ncnc23)c(=O)[nH]c1=O > 1,345.51 > -11.12 > 29 > 17 > 7 > 33 $$$$ Mrv2206 07082205062D 76 81 0 0 0 0 999 V2000 -5.1317 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4749 1.6847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2461 2.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4453 2.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8181 3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5893 3.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7885 4.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2165 3.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 3.6663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8436 3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 2.6755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 2.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2751 1.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 2.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 1.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 1.6847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 1.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1321 2.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4864 2.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2056 3.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 3.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 2.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 4.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 4.4657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6441 4.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4563 4.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 5.4384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7371 4.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5493 3.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0807 4.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7999 5.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3313 5.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0506 6.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5820 7.3315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1435 5.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6750 6.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4243 5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2365 4.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 4.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1737 3.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 1.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9175 0.8825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3937 -0.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8190 -0.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 -0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2443 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9274 -0.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4431 -1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1263 -1.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 -2.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0178 -1.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2757 -1.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1614 4.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9326 5.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9622 4.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5343 4.8552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3895 5.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1173 6.0561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7118 5.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3514 4.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8140 4.0587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6369 4.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0994 3.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9972 4.8599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5346 5.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8950 6.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 37 46 1 0 0 0 0 46 47 1 0 0 0 0 25 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 23 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 52 61 1 0 0 0 0 61 62 1 0 0 0 0 7 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 66 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 69 75 1 0 0 0 0 75 76 2 0 0 0 0 M END > 523 > CCNC(=O)CN(CCNC(=O)CSCCCCCCSCC1OC(OC2C(O)C(N)CC(N)C2OC2OC(CN)C(O)C(O)C2N)C(O)C1OC1OC(CN)C(O)C(O)C1N)C(=O)Cn1cnc2c1nc(N)[nH]c2=O > 1,123.31 > -9.11 > 25 > 16 > 6 > 27 $$$$ Mrv2206 07082205062D 94101 0 0 0 0 999 V2000 -14.7652 8.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1646 7.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3745 8.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7739 7.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9838 7.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3832 7.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5728 6.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0347 5.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2124 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8601 6.6169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0379 6.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6855 7.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8633 7.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5109 8.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6887 8.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3363 9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 9.1261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1617 9.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 9.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 9.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 10.6858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 10.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 11.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 11.5674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 10.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 10.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 10.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 9.4651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 8.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 8.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 7.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 7.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 6.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 5.8032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 6.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 6.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 6.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 5.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 5.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 4.3842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 3.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 4.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 4.0955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9498 2.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 2.7774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 3.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 12.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 12.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 12.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 13.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 13.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 14.7092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 15.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 14.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 14.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 15.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 16.0413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 15.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 16.4523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4631 5.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2660 5.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8913 4.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7379 3.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9592 3.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3339 4.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8058 2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0271 2.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4312 2.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2099 2.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8352 2.0520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3632 3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1420 3.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7673 3.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6139 2.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2392 1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0858 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3071 0.7033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0179 2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6432 1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1713 2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9500 3.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5460 3.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6994 4.2182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3338 6.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0389 6.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7942 8.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0041 8.8372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3948 9.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2052 9.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1849 8.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7855 9.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 42 48 1 0 0 0 0 48 49 2 0 0 0 0 24 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 53 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 56 61 1 0 0 0 0 61 62 1 0 0 0 0 8 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 66 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 78 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 76 85 1 0 0 0 0 85 86 1 0 0 0 0 64 87 1 0 0 0 0 7 87 1 0 0 0 0 87 88 1 0 0 0 0 5 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 3 93 1 0 0 0 0 93 94 1 0 0 0 0 M END > 524 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3cnc4c3nc(N)[nH]c4=O)C(=O)Cn3cnc4c(N)ncnc34)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,370.53 > -11.81 > 31 > 18 > 8 > 33 $$$$ Mrv2206 07082205062D 95102 0 0 0 0 999 V2000 -14.7652 8.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1646 7.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3745 8.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7739 7.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9838 7.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3832 7.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5728 6.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0347 5.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2124 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8601 6.6169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0379 6.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6855 7.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8633 7.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5109 8.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6887 8.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3363 9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 9.1261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1617 9.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 9.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 9.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 10.6858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 10.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 11.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 11.5674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 10.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 10.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 10.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 9.4651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 8.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 8.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 7.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 7.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 6.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 5.8032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 6.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 6.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 6.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 5.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 5.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 4.3842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 3.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 4.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 4.0955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9498 2.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 2.7774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 3.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 12.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 12.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 12.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 13.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 13.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 14.7092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 15.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 14.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 14.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 15.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 15.6303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 16.0413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 15.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 16.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4631 5.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2660 5.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8913 4.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7379 3.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9592 3.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3339 4.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8058 2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0271 2.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4312 2.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2099 2.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8352 2.0520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3632 3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1420 3.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7673 3.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6139 2.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2392 1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0858 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3071 0.7033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0179 2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6432 1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1713 2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9500 3.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5460 3.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6994 4.2182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3338 6.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0389 6.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7942 8.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0041 8.8372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3948 9.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2052 9.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1849 8.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7855 9.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 42 48 1 0 0 0 0 48 49 2 0 0 0 0 24 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 53 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 56 62 1 0 0 0 0 62 63 2 0 0 0 0 8 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 67 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 79 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 77 86 1 0 0 0 0 86 87 1 0 0 0 0 65 88 1 0 0 0 0 7 88 1 0 0 0 0 88 89 1 0 0 0 0 5 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 3 94 1 0 0 0 0 94 95 1 0 0 0 0 M END > 525 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3cnc4c3nc(N)[nH]c4=O)C(=O)Cn3cnc4c3nc(N)[nH]c4=O)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,386.53 > -12.95 > 31 > 19 > 8 > 33 $$$$ Mrv2206 07082205062D 93 99 0 0 0 0 999 V2000 2.1626 4.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 4.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 5.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 5.1565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 5.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 6.5854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 7.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 8.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 8.7289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 9.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 9.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 10.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 10.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 10.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 10.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 10.1578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0249 9.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 8.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 9.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2624 8.7289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 8.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4999 8.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3249 8.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7374 7.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5624 7.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9749 6.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7999 6.5854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.2124 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0374 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5224 6.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3070 6.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9744 6.7684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8882 7.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1345 7.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4671 7.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0483 8.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2946 9.0805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7157 9.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4694 8.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1368 9.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5556 8.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3093 7.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9767 8.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8905 9.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5579 9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4717 10.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7180 10.6846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.3116 9.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9791 9.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3979 8.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1515 8.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7304 7.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8167 7.0671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3070 5.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9744 4.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5224 5.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2674 4.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8195 3.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6264 3.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1785 3.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9854 3.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5375 2.9227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9235 2.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4756 1.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1166 2.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8616 1.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5645 3.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7576 2.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 11.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 11.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 12.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 13.0157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 13.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 13.9089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 14.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 13.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 14.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 14.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 15.0862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 15.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 15.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 15.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 6.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 5.8710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 5.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 4.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 4.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 3.7276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 3.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 3.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 45 54 1 0 0 0 0 54 55 1 0 0 0 0 33 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 31 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 60 69 1 0 0 0 0 69 70 1 0 0 0 0 15 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 74 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 77 83 1 0 0 0 0 83 84 2 0 0 0 0 8 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 2 0 0 0 0 4 89 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 2 92 1 0 0 0 0 92 93 2 0 0 0 0 M END > 526 > Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)C(=O)Cn2cnc3c2nc(N)[nH]c3=O)CC(N)=O)c(=O)[nH]c1=O > 1,361.51 > -12.37 > 29 > 18 > 7 > 33 $$$$ Mrv2206 07082205062D 93100 0 0 0 0 999 V2000 -0.1431 13.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 12.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 12.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 11.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 11.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 10.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 10.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 9.3744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4152 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1297 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8441 8.9619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5586 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2731 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2731 8.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9875 9.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7020 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4165 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1309 8.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8454 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5599 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5599 8.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2744 9.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9888 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7033 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4178 8.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4178 8.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1322 7.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8467 8.1369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1322 6.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1322 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1322 10.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8467 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5612 9.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6474 10.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4544 10.3664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8669 9.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6739 9.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2259 10.0935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9288 8.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3768 8.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5698 8.2543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3149 9.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1309 8.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8454 7.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4165 7.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4165 6.8994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0839 6.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8290 5.6299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0040 5.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4519 5.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7069 4.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6450 5.1883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 5.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9421 6.5860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7490 6.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 9.0389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 9.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 9.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 8.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 8.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 7.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 6.7235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 7.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 7.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 7.8859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 8.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 9.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 9.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5093 8.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 8.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 7.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1804 7.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 9.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6352 9.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4791 9.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 10.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6587 9.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 10.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 10.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 11.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 12.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 11.8510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 12.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 13.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 13.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 13.9748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 1 0 0 0 0 43 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 42 48 4 0 0 0 0 39 48 4 0 0 0 0 24 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 1 0 0 0 0 56 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 55 61 4 0 0 0 0 52 61 4 0 0 0 0 8 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 65 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 77 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 75 84 1 0 0 0 0 84 85 1 0 0 0 0 63 86 1 0 0 0 0 7 86 1 0 0 0 0 86 87 1 0 0 0 0 5 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 3 92 1 0 0 0 0 92 93 1 0 0 0 0 M END > 527 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3cnc4c(N)ncnc34)C(=O)Cn3cnc4c(N)ncnc34)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,354.53 > -11.19 > 31 > 17 > 8 > 33 $$$$ Mrv2206 07082205062D 91 97 0 0 0 0 999 V2000 13.5345 -4.5666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3630 -5.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9760 -5.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7607 -5.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3738 -6.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1584 -5.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3299 -5.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0836 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7981 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5125 -4.8252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.2270 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9415 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6559 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3704 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0849 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7994 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5138 -5.2377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.2283 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9428 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9428 -6.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6572 -4.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3717 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -5.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2296 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2296 -6.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9441 -4.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6585 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3730 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0875 -5.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0875 -6.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -6.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5164 -6.0627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -7.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -4.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5164 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2309 -4.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3171 -4.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1241 -3.8332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5366 -4.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3436 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8956 -4.1061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.5985 -5.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0465 -6.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2395 -5.9454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9846 -5.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -6.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -6.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -6.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -7.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -7.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -8.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -8.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -9.7752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3717 -8.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3717 -7.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6572 -7.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9974 -4.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1904 -3.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8548 -3.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3397 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1602 -2.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4958 -3.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6451 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4656 -1.9172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3096 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4891 -0.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1536 -0.2373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0042 -1.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1837 -1.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8481 -0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3331 -0.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9975 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4824 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1469 2.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1770 0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8415 1.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6921 0.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8716 0.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0277 -0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5427 -1.3997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7779 -4.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9574 -4.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2022 -7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8153 -7.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4176 -7.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2461 -8.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8045 -6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0199 -6.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 1 0 0 0 0 43 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 42 48 4 0 0 0 0 39 48 4 0 0 0 0 24 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 1 0 0 0 0 55 57 4 0 0 0 0 57 58 4 0 0 0 0 52 58 4 0 0 0 0 58 59 2 0 0 0 0 8 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 63 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 75 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 73 82 1 0 0 0 0 82 83 1 0 0 0 0 61 84 1 0 0 0 0 7 84 1 0 0 0 0 84 85 1 0 0 0 0 5 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 3 90 1 0 0 0 0 90 91 1 0 0 0 0 M END > 528 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3cnc4c(N)ncnc34)C(=O)Cn3ccc(N)nc3=O)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,330.50 > -11.90 > 30 > 17 > 7 > 33 $$$$ Mrv2206 07082205062D 94101 0 0 0 0 999 V2000 9.1683 -1.3302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7689 -1.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5590 -1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1596 -2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9497 -1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5503 -2.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3607 -3.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8988 -3.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7210 -3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0734 -3.1671 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.8956 -3.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2480 -2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0702 -2.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4226 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2448 -1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5972 -0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4194 -0.6579 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.7718 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5940 0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0638 -0.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9463 0.9018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7685 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1209 1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9431 1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4130 1.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0606 0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2384 0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5304 -0.3189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1780 -1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6479 -1.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2955 -2.4889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4733 -2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1209 -3.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5908 -3.9809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2987 -3.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7653 -3.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5875 -3.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4130 -3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8828 -4.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7076 -4.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9449 -5.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2667 -5.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1621 -6.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8185 -7.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4011 -7.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7447 -6.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8493 -5.6885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6103 -5.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2955 2.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8257 3.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1177 2.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4701 3.3431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0737 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6394 4.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3853 4.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1463 4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2509 5.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8027 4.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6981 3.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3545 2.8155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9371 2.9967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2807 3.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4704 -4.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6675 -4.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0422 -5.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1956 -5.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9743 -6.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5996 -5.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1277 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9064 -7.2006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5023 -7.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7236 -7.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0983 -7.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5702 -6.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7915 -6.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1662 -6.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3196 -7.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6943 -7.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8477 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6264 -9.0807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9156 -7.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2903 -8.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7622 -6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9835 -6.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3875 -6.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2341 -5.5658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5997 -3.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8946 -3.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1393 -1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9294 -0.9468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5387 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7283 0.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1480 -0.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 1 0 0 0 0 43 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 42 48 4 0 0 0 0 39 48 4 0 0 0 0 24 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 2 0 0 0 0 56 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 1 0 0 0 0 59 61 4 0 0 0 0 61 62 4 0 0 0 0 55 62 4 0 0 0 0 52 62 4 0 0 0 0 8 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 66 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 78 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 76 85 1 0 0 0 0 85 86 1 0 0 0 0 64 87 1 0 0 0 0 7 87 1 0 0 0 0 87 88 1 0 0 0 0 5 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 3 93 1 0 0 0 0 93 94 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 58 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 529 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3cnc4c(N)ncnc34)C(=O)Cn3cnc4c3nc(N)[nH]c4=O)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,370.53 > -11.81 > 31 > 18 > 8 > 33 $$$$ Mrv2206 07082205062D 92 98 0 0 0 0 999 V2000 27.0862 -8.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -8.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -7.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -7.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -6.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -6.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -6.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -5.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3717 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6572 -4.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9428 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9428 -6.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2283 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5138 -5.2377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.7994 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0849 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3704 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6559 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9415 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2270 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5125 -4.8252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.7981 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0836 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3299 -5.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7779 -4.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9574 -4.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6218 -5.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1068 -6.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9272 -5.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7712 -6.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2561 -7.4762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9507 -6.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4658 -6.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6453 -6.3138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8014 -5.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3164 -4.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4960 -4.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1604 -5.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3399 -5.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0044 -6.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1839 -6.5725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8550 -5.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0345 -5.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1906 -4.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7056 -3.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0110 -4.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3466 -3.4715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1904 -3.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8548 -3.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9974 -4.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6104 -3.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4389 -2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6543 -2.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4828 -1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6981 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5266 -0.5219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0959 -1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9243 -0.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8805 -1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4936 -0.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0520 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8366 -2.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2296 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2296 -6.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9441 -4.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6585 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3730 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0875 -5.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0875 -6.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -6.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5164 -6.0627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -7.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -4.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5164 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2309 -4.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3171 -4.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1241 -3.8332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5366 -4.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3436 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8956 -4.1061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.5985 -5.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0465 -6.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2395 -5.9454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9846 -5.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2296 -7.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9441 -7.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2296 -8.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -8.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -9.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 26 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 24 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 53 62 1 0 0 0 0 62 63 1 0 0 0 0 8 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 70 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 4 0 0 0 0 79 80 4 0 0 0 0 80 81 4 0 0 0 0 81 82 4 0 0 0 0 82 83 1 0 0 0 0 82 84 4 0 0 0 0 84 85 4 0 0 0 0 85 86 4 0 0 0 0 86 87 4 0 0 0 0 81 87 4 0 0 0 0 78 87 4 0 0 0 0 4 88 4 0 0 0 0 88 89 2 0 0 0 0 88 90 4 0 0 0 0 90 91 4 0 0 0 0 2 91 4 0 0 0 0 91 92 2 0 0 0 0 M STY 1 1 DAT M SAL 1 1 90 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 530 > Cc1cn(CC(=O)N(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)CC(=O)NCCN(CC(N)=O)C(=O)Cn2cnc3c(N)ncnc23)c(=O)[nH]c1=O > 1,345.51 > -11.12 > 29 > 17 > 7 > 33 $$$$ Mrv2206 07082205062D 91 97 0 0 0 0 999 V2000 -0.1431 13.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 12.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 12.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 11.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 11.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 10.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 10.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 9.3744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4152 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1297 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8441 8.9619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5586 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2731 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2731 8.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9875 9.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7020 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4165 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1309 8.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8454 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5599 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5599 8.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2744 9.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9888 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7033 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4178 8.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4178 8.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1322 7.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8467 8.1369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1322 6.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1322 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1322 10.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8467 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5612 9.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5612 10.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2757 10.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9901 10.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7046 10.6119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9901 9.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2757 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2757 8.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1309 8.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8454 7.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4165 7.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4165 6.8994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0839 6.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8290 5.6299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0040 5.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4519 5.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7069 4.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6450 5.1883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 5.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9421 6.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7490 6.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 9.0389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 9.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 9.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 8.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 8.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 7.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 6.7235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 7.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 7.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 7.8859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 8.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 9.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 9.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5093 8.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 8.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 7.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1804 7.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 9.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6352 9.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4791 9.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 10.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6587 9.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 10.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 10.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 11.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 12.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 11.8510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 12.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 13.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 13.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 13.9748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 1 0 0 0 0 42 44 4 0 0 0 0 44 45 4 0 0 0 0 39 45 4 0 0 0 0 45 46 2 0 0 0 0 24 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 1 0 0 0 0 54 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 53 59 4 0 0 0 0 50 59 4 0 0 0 0 8 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 63 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 75 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 73 82 1 0 0 0 0 82 83 1 0 0 0 0 61 84 1 0 0 0 0 7 84 1 0 0 0 0 84 85 1 0 0 0 0 5 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 3 90 1 0 0 0 0 90 91 1 0 0 0 0 M END > 531 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3ccc(N)nc3=O)C(=O)Cn3cnc4c(N)nncc34)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,330.50 > -12.54 > 30 > 17 > 7 > 33 $$$$ Mrv2206 07082205062D 89 94 0 0 0 0 999 V2000 5.6060 -5.0543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 -4.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 -3.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5513 -3.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 -2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 -1.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 -2.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -0.3168 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3735 -0.7293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0879 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8024 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8024 -1.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5169 -0.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2314 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9458 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.7293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3748 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 -1.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8037 -0.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5182 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2327 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9471 -0.7293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9471 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6616 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3761 -1.5543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6616 -2.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6616 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6616 0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3761 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0905 -0.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0905 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8050 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5195 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2340 0.9207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5195 -0.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8050 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8050 -1.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9458 -1.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3748 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3748 -2.7918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 -3.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 -4.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3748 -4.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3748 -5.2668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -4.0293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -3.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9458 -2.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 -2.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 -2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -3.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -3.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -4.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 -4.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -4.6537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -3.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 -1.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 -1.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 -1.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -1.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 -0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 -0.9716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2531 1.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -0.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0702 -2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -3.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 -2.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6790 -1.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 -2.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9052 -2.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9491 -3.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5621 -3.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 1 0 0 0 0 42 44 4 0 0 0 0 44 45 4 0 0 0 0 39 45 4 0 0 0 0 45 46 2 0 0 0 0 24 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 1 0 0 0 0 53 55 4 0 0 0 0 55 56 4 0 0 0 0 50 56 4 0 0 0 0 56 57 2 0 0 0 0 8 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 61 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 73 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 71 80 1 0 0 0 0 80 81 1 0 0 0 0 59 82 1 0 0 0 0 7 82 1 0 0 0 0 82 83 1 0 0 0 0 5 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 3 88 1 0 0 0 0 88 89 1 0 0 0 0 M END > 532 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3ccc(N)nc3=O)C(=O)Cn3ccc(N)nc3=O)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,306.48 > -12.61 > 29 > 17 > 6 > 33 $$$$ Mrv2206 07082205062D 92 98 0 0 0 0 999 V2000 9.1683 -1.3302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7689 -1.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5590 -1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1596 -2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9497 -1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5503 -2.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3607 -3.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8988 -3.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7210 -3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0734 -3.1671 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.8956 -3.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2480 -2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0702 -2.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4226 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2448 -1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5972 -0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4194 -0.6579 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.7718 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5940 0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0638 -0.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9463 0.9018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7685 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1209 1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9431 1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4130 1.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0606 0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2384 0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5304 -0.3189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1780 -1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6479 -1.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2955 -2.4889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4733 -2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1209 -3.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5908 -3.9809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2987 -3.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7653 -3.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5875 -3.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4130 -3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8828 -4.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5304 -5.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0003 -6.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8225 -5.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2923 -6.6256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1748 -5.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7050 -4.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0574 -3.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2955 2.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8257 3.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1177 2.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4701 3.3431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0737 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6394 4.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3853 4.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1463 4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2509 5.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8027 4.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6981 3.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3545 2.8155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9371 2.9967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2807 3.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4704 -4.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6675 -4.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0422 -5.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1956 -5.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9743 -6.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5996 -5.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1277 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9064 -7.2006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5023 -7.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7236 -7.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0983 -7.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5702 -6.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7915 -6.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1662 -6.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3196 -7.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6943 -7.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8477 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6264 -9.0807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9156 -7.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2903 -8.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7622 -6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9835 -6.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3875 -6.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2341 -5.5658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5997 -3.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8946 -3.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1393 -1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9294 -0.9468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5387 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7283 0.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1480 -0.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 1 0 0 0 0 42 44 4 0 0 0 0 44 45 4 0 0 0 0 39 45 4 0 0 0 0 45 46 2 0 0 0 0 24 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 2 0 0 0 0 54 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 1 0 0 0 0 57 59 4 0 0 0 0 59 60 4 0 0 0 0 53 60 4 0 0 0 0 50 60 4 0 0 0 0 8 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 64 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 76 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 74 83 1 0 0 0 0 83 84 1 0 0 0 0 62 85 1 0 0 0 0 7 85 1 0 0 0 0 85 86 1 0 0 0 0 5 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 3 91 1 0 0 0 0 91 92 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 56 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 533 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3ccc(N)nc3=O)C(=O)Cn3cnc4c3nc(N)[nH]c4=O)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,346.50 > -12.86 > 30 > 18 > 7 > 33 $$$$ Mrv2206 07082205062D 90 95 0 0 0 0 999 V2000 19.2907 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -14.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -14.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -15.2625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7729 -16.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 -16.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -17.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 -17.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9358 -17.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2714 -16.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4207 -18.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2412 -18.1706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0852 -19.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2647 -19.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9291 -19.8504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -18.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9593 -18.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 -19.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 -19.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -20.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 -21.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 -22.1114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 -20.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -21.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 -20.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -20.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -19.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 -18.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 -15.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -15.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -14.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9340 -14.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 -13.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 -14.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 -14.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 -14.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 -14.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 -13.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 -13.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 -12.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 -11.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -13.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5909 -12.5060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -14.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -14.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 26 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 24 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 53 62 1 0 0 0 0 62 63 1 0 0 0 0 8 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 70 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 4 0 0 0 0 79 80 4 0 0 0 0 80 81 4 0 0 0 0 81 82 1 0 0 0 0 81 83 4 0 0 0 0 83 84 4 0 0 0 0 78 84 4 0 0 0 0 84 85 2 0 0 0 0 4 86 4 0 0 0 0 86 87 2 0 0 0 0 86 88 4 0 0 0 0 88 89 4 0 0 0 0 2 89 4 0 0 0 0 89 90 1 0 0 0 0 M END > 534 > Cc1cn(CC(=O)N(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)CC(=O)NCCN(CC(N)=O)C(=O)Cn2ccc(N)nc2=O)c(=O)nc1N > 1,320.50 > -12.21 > 29 > 17 > 6 > 33 $$$$ Mrv2206 07082205062D 94101 0 0 0 0 999 V2000 -0.1431 13.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 12.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 12.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 11.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 11.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 10.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 10.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 9.3744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4152 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1297 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8441 8.9619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5586 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2731 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2731 8.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9875 9.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7020 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4165 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1309 8.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8454 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5599 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5599 8.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2744 9.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9888 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7033 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4178 8.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4178 8.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1322 7.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8467 8.1369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1322 6.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1322 9.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1322 10.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8467 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5612 9.3744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6474 10.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4544 10.3664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8669 9.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6739 9.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2259 10.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9288 8.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3768 8.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6317 7.2981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5698 8.2543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3149 9.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1309 8.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8454 7.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4165 7.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4165 6.8994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0839 6.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8290 5.6299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0040 5.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4519 5.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7069 4.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6450 5.1883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 5.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9421 6.5860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7490 6.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 9.0389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 9.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 9.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 8.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 8.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 7.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 6.7235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 7.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 7.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 7.8859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 8.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 9.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 9.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5093 8.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 8.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 7.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1804 7.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 9.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6352 9.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4791 9.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 10.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6587 9.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 10.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 10.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 11.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 12.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 11.8510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 12.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 13.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 13.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 13.9748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 2 0 0 0 0 43 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 1 0 0 0 0 46 48 4 0 0 0 0 48 49 4 0 0 0 0 42 49 4 0 0 0 0 39 49 4 0 0 0 0 24 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 1 0 0 0 0 57 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 4 0 0 0 0 56 62 4 0 0 0 0 53 62 4 0 0 0 0 8 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 66 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 78 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 76 85 1 0 0 0 0 85 86 1 0 0 0 0 64 87 1 0 0 0 0 7 87 1 0 0 0 0 87 88 1 0 0 0 0 5 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 3 93 1 0 0 0 0 93 94 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 45 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 535 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3cnc4c3nc(N)[nH]c4=O)C(=O)Cn3cnc4c(N)ncnc34)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,370.53 > -11.81 > 31 > 18 > 8 > 33 $$$$ Mrv2206 07082205062D 92 98 0 0 0 0 999 V2000 13.5345 -4.5666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3630 -5.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9760 -5.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7607 -5.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3738 -6.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1584 -5.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3299 -5.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0836 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7981 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5125 -4.8252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.2270 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9415 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6559 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3704 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0849 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7994 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5138 -5.2377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.2283 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9428 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9428 -6.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6572 -4.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3717 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -5.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2296 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2296 -6.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9441 -4.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6585 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3730 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0875 -5.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0875 -6.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -6.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5164 -6.0627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -7.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -4.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5164 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2309 -4.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3171 -4.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1241 -3.8332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5366 -4.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3436 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8956 -4.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5985 -5.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0465 -6.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3014 -6.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2395 -5.9454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9846 -5.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -6.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -6.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -6.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -7.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -7.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -8.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -8.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -9.7752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3717 -8.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3717 -7.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6572 -7.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9974 -4.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1904 -3.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8548 -3.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3397 -2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1602 -2.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4958 -3.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6451 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4656 -1.9172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3096 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4891 -0.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1536 -0.2373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0042 -1.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1837 -1.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8481 -0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3331 -0.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9975 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4824 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1469 2.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1770 0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8415 1.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6921 0.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8716 0.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0277 -0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5427 -1.3997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7779 -4.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9574 -4.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2022 -7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8153 -7.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4176 -7.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2461 -8.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8045 -6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0199 -6.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 2 0 0 0 0 43 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 1 0 0 0 0 46 48 4 0 0 0 0 48 49 4 0 0 0 0 42 49 4 0 0 0 0 39 49 4 0 0 0 0 24 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 1 0 0 0 0 56 58 4 0 0 0 0 58 59 4 0 0 0 0 53 59 4 0 0 0 0 59 60 2 0 0 0 0 8 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 64 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 76 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 74 83 1 0 0 0 0 83 84 1 0 0 0 0 62 85 1 0 0 0 0 7 85 1 0 0 0 0 85 86 1 0 0 0 0 5 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 3 91 1 0 0 0 0 91 92 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 45 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 536 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3cnc4c3nc(N)[nH]c4=O)C(=O)Cn3ccc(N)nc3=O)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,346.50 > -12.86 > 30 > 18 > 7 > 33 $$$$ Mrv2206 07082205062D 95102 0 0 0 0 999 V2000 9.1683 -1.3302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7689 -1.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5590 -1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1596 -2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9497 -1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5503 -2.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3607 -3.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8988 -3.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7210 -3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0734 -3.1671 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.8956 -3.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2480 -2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0702 -2.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4226 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2448 -1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5972 -0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4194 -0.6579 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.7718 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5940 0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0638 -0.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9463 0.9018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7685 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1209 1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9431 1.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4130 1.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0606 0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2384 0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5304 -0.3189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1780 -1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6479 -1.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2955 -2.4889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4733 -2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1209 -3.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5908 -3.9809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2987 -3.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7653 -3.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5875 -3.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4130 -3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8828 -4.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7076 -4.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9449 -5.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2667 -5.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1621 -6.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8185 -7.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4011 -7.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7447 -6.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9837 -6.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8493 -5.6885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6103 -5.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2955 2.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8257 3.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1177 2.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4701 3.3431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0737 4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6394 4.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3853 4.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1463 4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2509 5.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8027 4.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6981 3.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3545 2.8155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9371 2.9967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2807 3.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4704 -4.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6675 -4.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0422 -5.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1956 -5.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9743 -6.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5996 -5.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1277 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9064 -7.2006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5023 -7.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7236 -7.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0983 -7.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5702 -6.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7915 -6.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1662 -6.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3196 -7.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6943 -7.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8477 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6264 -9.0807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9156 -7.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2903 -8.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7622 -6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9835 -6.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3875 -6.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2341 -5.5658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5997 -3.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8946 -3.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1393 -1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9294 -0.9468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5387 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7283 0.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1480 -0.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 2 0 0 0 0 43 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 1 0 0 0 0 46 48 4 0 0 0 0 48 49 4 0 0 0 0 42 49 4 0 0 0 0 39 49 4 0 0 0 0 24 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 2 0 0 0 0 57 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 1 0 0 0 0 60 62 4 0 0 0 0 62 63 4 0 0 0 0 56 63 4 0 0 0 0 53 63 4 0 0 0 0 8 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 67 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 79 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 77 86 1 0 0 0 0 86 87 1 0 0 0 0 65 88 1 0 0 0 0 7 88 1 0 0 0 0 88 89 1 0 0 0 0 5 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 3 94 1 0 0 0 0 94 95 1 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 45 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 59 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 537 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3cnc4c3nc(N)[nH]c4=O)C(=O)Cn3cnc4c3nc(N)[nH]c4=O)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,386.53 > -12.95 > 31 > 19 > 8 > 33 $$$$ Mrv2206 07082205062D 93 99 0 0 0 0 999 V2000 27.0862 -8.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -8.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -7.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -7.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -6.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -6.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -6.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8007 -5.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0862 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3717 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6572 -4.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9428 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9428 -6.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2283 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5138 -5.2377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.7994 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0849 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3704 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6559 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9415 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2270 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5125 -4.8252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.7981 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0836 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3299 -5.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7779 -4.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9574 -4.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6218 -5.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1068 -6.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9272 -5.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7712 -6.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2561 -7.4762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9507 -6.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4658 -6.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6453 -6.3138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8014 -5.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3164 -4.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4960 -4.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1604 -5.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3399 -5.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0044 -6.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1839 -6.5725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8550 -5.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0345 -5.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1906 -4.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7056 -3.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0110 -4.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3466 -3.4715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1904 -3.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8548 -3.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9974 -4.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6104 -3.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4389 -2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6543 -2.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4828 -1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6981 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5266 -0.5219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0959 -1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9243 -0.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8805 -1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4936 -0.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0520 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8366 -2.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2296 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2296 -6.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9441 -4.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6585 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3730 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0875 -5.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0875 -6.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -6.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5164 -6.0627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -7.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -4.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8019 -4.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5164 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2309 -4.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3171 -4.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1241 -3.8332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5366 -4.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3436 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8956 -4.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5985 -5.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0465 -6.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3014 -6.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2395 -5.9454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9846 -5.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2296 -7.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9441 -7.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2296 -8.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -8.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5151 -9.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 26 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 24 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 53 62 1 0 0 0 0 62 63 1 0 0 0 0 8 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 70 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 4 0 0 0 0 79 80 4 0 0 0 0 80 81 4 0 0 0 0 81 82 4 0 0 0 0 82 83 2 0 0 0 0 82 84 4 0 0 0 0 84 85 4 0 0 0 0 85 86 1 0 0 0 0 85 87 4 0 0 0 0 87 88 4 0 0 0 0 81 88 4 0 0 0 0 78 88 4 0 0 0 0 4 89 4 0 0 0 0 89 90 2 0 0 0 0 89 91 4 0 0 0 0 91 92 4 0 0 0 0 2 92 4 0 0 0 0 92 93 2 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 84 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 91 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 538 > Cc1cn(CC(=O)N(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)CC(=O)NCCN(CC(N)=O)C(=O)Cn2cnc3c2nc(N)[nH]c3=O)c(=O)[nH]c1=O > 1,361.51 > -12.37 > 29 > 18 > 7 > 33 $$$$ Mrv2206 07082205062D 92 98 0 0 0 0 999 V2000 18.2004 14.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2682 13.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5901 12.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 11.8984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9798 11.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0476 10.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7935 10.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3694 10.1365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6235 10.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9453 10.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1994 10.3714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5212 9.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5890 9.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7752 10.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0971 9.7841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3511 10.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6730 9.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9270 10.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2489 9.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 8.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5029 9.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8248 9.4318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0788 9.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4007 9.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 9.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 9.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 9.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 9.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 9.4318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 9.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 10.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 10.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 10.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 11.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 11.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 10.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 12.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 12.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 13.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 13.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 13.8103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 12.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 12.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 13.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 13.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 14.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 15.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 15.2388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 14.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 15.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 13.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 13.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 13.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 12.4372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 9.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 9.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 8.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 8.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 7.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 8.2808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 7.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 8.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 8.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 7.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 6.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 6.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 5.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 6.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 6.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1649 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9109 8.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4868 8.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5546 7.6699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2596 7.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0700 6.4386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2478 6.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7481 5.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0666 4.9533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9297 5.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6112 6.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1109 7.2364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9293 7.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4372 9.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1832 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8613 9.4318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2510 8.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4039 11.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4717 10.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0820 12.0159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0142 12.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6923 13.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 45 54 1 0 0 0 0 54 55 1 0 0 0 0 33 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 31 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 60 69 1 0 0 0 0 69 70 1 0 0 0 0 15 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 4 0 0 0 0 77 78 4 0 0 0 0 78 79 1 0 0 0 0 78 80 4 0 0 0 0 80 81 4 0 0 0 0 81 82 4 0 0 0 0 82 83 4 0 0 0 0 77 83 4 0 0 0 0 74 83 4 0 0 0 0 8 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 4 88 4 0 0 0 0 88 89 2 0 0 0 0 88 90 4 0 0 0 0 90 91 4 0 0 0 0 2 91 4 0 0 0 0 91 92 2 0 0 0 0 M STY 1 1 DAT M SAL 1 1 90 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 539 > Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)C(=O)Cn2cnc3c(N)ncnc23)CC(N)=O)c(=O)[nH]c1=O > 1,345.51 > -11.12 > 29 > 17 > 7 > 33 $$$$ Mrv2206 07082205062D 90 95 0 0 0 0 999 V2000 26.0746 2.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1425 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4643 1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5321 0.4615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8540 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9218 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6678 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2437 -1.3004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4977 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8195 -1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0736 -1.0655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3954 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4633 -2.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6495 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9713 -1.6528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2254 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5472 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8013 -1.4179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1231 -1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1909 -2.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3772 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6990 -2.0052 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.9531 -1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2749 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5290 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8508 -2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1048 -1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4267 -2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6807 -2.0052 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1032 -1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2849 -1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8885 -0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5381 -0.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5702 0.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3950 0.8892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1738 1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3490 1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9526 2.3733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9206 0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6994 1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1278 2.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7315 3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 3.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9847 3.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 3.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 2.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 2.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 1.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9325 -1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1219 -2.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5331 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4285 -3.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6675 -3.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0111 -3.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 -3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 -2.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 -3.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1454 -4.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 -4.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8018 -4.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6972 -5.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 -4.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2192 -4.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0392 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7851 -2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3610 -2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4288 -3.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1748 -4.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2426 -4.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5644 -5.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6323 -6.2337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8185 -5.0591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7507 -4.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0047 -3.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3115 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0574 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7356 -2.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1252 -3.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2781 0.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3459 -0.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9562 0.5789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8884 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5666 1.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 45 54 1 0 0 0 0 54 55 1 0 0 0 0 33 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 31 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 60 69 1 0 0 0 0 69 70 1 0 0 0 0 15 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 4 0 0 0 0 77 78 1 0 0 0 0 77 79 4 0 0 0 0 79 80 4 0 0 0 0 74 80 4 0 0 0 0 80 81 2 0 0 0 0 8 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 4 86 4 0 0 0 0 86 87 2 0 0 0 0 86 88 4 0 0 0 0 88 89 4 0 0 0 0 2 89 4 0 0 0 0 89 90 2 0 0 0 0 M STY 1 1 DAT M SAL 1 1 88 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 540 > Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)C(=O)Cn2ccc(N)nc2=O)CC(N)=O)c(=O)[nH]c1=O > 1,321.49 > -12.29 > 28 > 17 > 6 > 33 $$$$ Mrv2206 07082205062D 93 99 0 0 0 0 999 V2000 18.2004 14.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2682 13.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5901 12.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 11.8984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9798 11.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0476 10.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7935 10.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3694 10.1365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6235 10.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9453 10.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1994 10.3714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5212 9.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5890 9.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7752 10.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0971 9.7841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3511 10.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6730 9.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9270 10.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2489 9.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 8.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5029 9.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8248 9.4318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0788 9.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4007 9.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 9.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 9.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 9.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 9.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 9.4318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 9.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 10.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 10.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 10.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 11.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 11.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 10.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 12.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 12.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 13.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 13.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 13.8103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 12.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 12.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 13.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 13.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 14.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 15.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 15.2388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 14.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 15.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 13.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 13.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 13.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 12.4372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 9.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 9.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 8.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 8.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 7.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 8.2808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 7.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 8.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 8.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 7.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 6.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 6.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 5.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 6.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 6.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1649 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9109 8.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4868 8.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5546 7.6699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2596 7.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0700 6.4386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2478 6.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7481 5.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0666 4.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9297 5.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6112 6.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7928 6.6846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1109 7.2364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9293 7.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4372 9.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1832 8.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8613 9.4318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2510 8.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4039 11.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4717 10.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0820 12.0159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0142 12.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6923 13.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 45 54 1 0 0 0 0 54 55 1 0 0 0 0 33 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 31 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 60 69 1 0 0 0 0 69 70 1 0 0 0 0 15 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 4 0 0 0 0 77 78 4 0 0 0 0 78 79 2 0 0 0 0 78 80 4 0 0 0 0 80 81 4 0 0 0 0 81 82 1 0 0 0 0 81 83 4 0 0 0 0 83 84 4 0 0 0 0 77 84 4 0 0 0 0 74 84 4 0 0 0 0 8 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 2 0 0 0 0 4 89 4 0 0 0 0 89 90 2 0 0 0 0 89 91 4 0 0 0 0 91 92 4 0 0 0 0 2 92 4 0 0 0 0 92 93 2 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 80 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 91 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 541 > Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)C(=O)Cn2cnc3c2nc(N)[nH]c3=O)CC(N)=O)c(=O)[nH]c1=O > 1,361.51 > -12.37 > 29 > 18 > 7 > 33 $$$$ Mrv2206 07082205062D 91 96 0 0 0 0 999 V2000 26.0746 2.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1425 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4643 1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5321 0.4615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8540 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9218 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6678 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2437 -1.3004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4977 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8195 -1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0736 -1.0655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3954 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4633 -2.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6495 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9713 -1.6528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2254 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5472 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8013 -1.4179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1231 -1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1909 -2.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3772 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6990 -2.0052 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.9531 -1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2749 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5290 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8508 -2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1048 -1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4267 -2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6807 -2.0052 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1032 -1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2849 -1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8885 -0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5381 -0.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5702 0.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3950 0.8892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1738 1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3490 1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9526 2.3733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9206 0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6994 1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1278 2.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7315 3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 3.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9847 3.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 3.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 2.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 2.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 1.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9325 -1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1219 -2.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5331 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4285 -3.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6675 -3.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0111 -3.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 -3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 -2.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 -3.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1454 -4.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 -4.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8018 -4.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6972 -5.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 -4.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2192 -4.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0392 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7851 -2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3610 -2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4288 -3.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1748 -4.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2426 -4.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9886 -5.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5644 -5.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6323 -6.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8185 -5.0591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7507 -4.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0047 -3.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3115 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0574 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7356 -2.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1252 -3.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2781 0.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3459 -0.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9562 0.5789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8884 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5666 1.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 45 54 1 0 0 0 0 54 55 1 0 0 0 0 33 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 31 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 60 69 1 0 0 0 0 69 70 1 0 0 0 0 15 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 1 0 0 0 0 76 78 4 0 0 0 0 78 79 2 0 0 0 0 78 80 4 0 0 0 0 80 81 4 0 0 0 0 74 81 4 0 0 0 0 81 82 2 0 0 0 0 8 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 4 87 4 0 0 0 0 87 88 2 0 0 0 0 87 89 4 0 0 0 0 89 90 4 0 0 0 0 2 90 4 0 0 0 0 90 91 2 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 80 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 89 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 542 > Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)C(=O)Cn2cc(C)c(=O)[nH]c2=O)CC(N)=O)c(=O)[nH]c1=O > 1,336.50 > -11.80 > 27 > 17 > 6 > 33 $$$$ Mrv2206 07082205062D 91 97 0 0 0 0 999 V2000 -17.3647 10.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.5362 10.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9231 9.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1385 9.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5254 9.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7408 9.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5692 10.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8156 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1011 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3866 10.5496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.6721 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9577 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2432 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5287 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8143 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0998 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3853 10.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6708 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9564 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9564 9.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 10.5496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 10.1371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 9.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 10.5496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 10.1371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 9.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 9.3121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 8.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 11.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 10.5496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 10.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 10.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 11.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 11.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 11.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 12.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 12.9394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 12.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2869 12.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 9.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 8.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 8.0746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 7.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 6.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 6.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 5.5996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 6.8371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 7.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 8.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9018 11.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7088 11.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0443 12.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5594 12.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7389 12.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4034 12.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2540 13.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4335 13.4577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5896 14.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4100 14.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7456 15.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.8950 13.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7154 13.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0510 14.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5661 15.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9016 15.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4167 16.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7523 17.3986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.7221 16.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0577 16.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2070 15.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0275 15.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8715 14.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3564 13.9751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.1213 10.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9417 10.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6969 8.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0838 7.7932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.4815 8.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6531 7.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0946 8.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8792 8.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 42 47 1 0 0 0 0 47 48 1 0 0 0 0 24 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 57 58 1 0 0 0 0 52 58 1 0 0 0 0 58 59 2 0 0 0 0 8 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 63 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 75 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 73 82 1 0 0 0 0 82 83 1 0 0 0 0 61 84 1 0 0 0 0 7 84 1 0 0 0 0 84 85 1 0 0 0 0 5 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 3 90 1 0 0 0 0 90 91 1 0 0 0 0 M END > 544 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3cnc4c(N)ncnc34)C(=O)Cn3ccc(N)nc3=O)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,330.50 > -11.90 > 30 > 17 > 7 > 33 $$$$ Mrv2206 07082205062D 94101 0 0 0 0 999 V2000 -14.7652 8.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1646 7.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3745 8.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7739 7.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9838 7.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3832 7.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5728 6.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0347 5.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2124 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8601 6.6169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0379 6.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6855 7.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8633 7.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5109 8.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6887 8.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3363 9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 9.1261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1617 9.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 9.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 9.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 10.6858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 10.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 11.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 11.5674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 10.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 10.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 10.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 9.4651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 8.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 8.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 7.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 7.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 6.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 5.8032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 6.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 6.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 6.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 5.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 5.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 4.3842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 3.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 4.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 4.0955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 2.7774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 3.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.5962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 12.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 12.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 12.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 13.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 13.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 14.7092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 15.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 14.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 14.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 15.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 15.6303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 16.0413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 15.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 16.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4631 5.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2660 5.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8913 4.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7379 3.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9592 3.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3339 4.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8058 2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0271 2.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4312 2.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2099 2.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8352 2.0520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3632 3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1420 3.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7673 3.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6139 2.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2392 1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0858 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3071 0.7033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0179 2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6432 1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1713 2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9500 3.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5460 3.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6994 4.2182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3338 6.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0389 6.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7942 8.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0041 8.8372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3948 9.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2052 9.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1849 8.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7855 9.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 42 47 1 0 0 0 0 47 48 1 0 0 0 0 24 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 52 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 55 61 1 0 0 0 0 61 62 2 0 0 0 0 8 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 66 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 78 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 76 85 1 0 0 0 0 85 86 1 0 0 0 0 64 87 1 0 0 0 0 7 87 1 0 0 0 0 87 88 1 0 0 0 0 5 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 3 93 1 0 0 0 0 93 94 1 0 0 0 0 M END > 545 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3cnc4c(N)ncnc34)C(=O)Cn3cnc4c3nc(N)[nH]c4=O)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,370.53 > -11.81 > 31 > 18 > 8 > 33 $$$$ Mrv2206 07082205062D 91 97 0 0 0 0 999 V2000 -14.7652 8.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1646 7.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3745 8.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7739 7.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9838 7.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3832 7.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5728 6.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0347 5.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2124 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8601 6.6169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0379 6.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6855 7.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8633 7.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5109 8.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6887 8.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3363 9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 9.1261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1617 9.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 9.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 9.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 10.6858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 10.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 11.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 11.5674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 10.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 10.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 10.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 9.4651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 8.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 8.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 7.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 7.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 6.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 5.8032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 6.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 6.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 6.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 5.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 4.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 3.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 3.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 3.1584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 4.5825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 5.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 6.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 12.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 12.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 12.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 13.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 13.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 14.7092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 15.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 14.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 14.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 15.4407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 16.0413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 15.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 16.4523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4631 5.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2660 5.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8913 4.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7379 3.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9592 3.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3339 4.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8058 2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0271 2.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4312 2.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2099 2.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8352 2.0520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3632 3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1420 3.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7673 3.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6139 2.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2392 1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0858 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3071 0.7033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0179 2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6432 1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1713 2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9500 3.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5460 3.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6994 4.2182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3338 6.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0389 6.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7942 8.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0041 8.8372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3948 9.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2052 9.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1849 8.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7855 9.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 39 45 1 0 0 0 0 45 46 2 0 0 0 0 24 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 50 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 53 58 1 0 0 0 0 58 59 1 0 0 0 0 8 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 63 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 75 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 73 82 1 0 0 0 0 82 83 1 0 0 0 0 61 84 1 0 0 0 0 7 84 1 0 0 0 0 84 85 1 0 0 0 0 5 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 3 90 1 0 0 0 0 90 91 1 0 0 0 0 M END > 547 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3ccc(N)nc3=O)C(=O)Cn3cnc4c(N)nncc34)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,330.50 > -12.54 > 30 > 17 > 7 > 33 $$$$ Mrv2206 07082205062D 89 94 0 0 0 0 999 V2000 5.6060 -5.0543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 -4.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 -3.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5513 -3.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 -2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 -1.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 -2.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -0.3168 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3735 -0.7293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0879 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8024 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8024 -1.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5169 -0.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2314 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9458 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -0.7293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3748 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 -1.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8037 -0.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5182 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2327 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9471 -0.7293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9471 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6616 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3761 -1.5543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6616 -2.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6616 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6616 0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3761 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0905 -0.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0905 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8050 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5195 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2340 0.9207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5195 -0.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8050 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8050 -1.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9458 -1.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3748 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3748 -2.7918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 -3.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 -4.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3748 -4.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3748 -5.2668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -4.0293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 -3.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9458 -2.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 -2.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 -2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -3.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -3.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -4.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 -4.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -4.6537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -3.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 -1.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 -1.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 -1.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -1.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 -0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 -0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 -0.9716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2531 1.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -0.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0702 -2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -3.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 -2.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6790 -1.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 -2.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9052 -2.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9491 -3.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5621 -3.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 39 45 1 0 0 0 0 45 46 2 0 0 0 0 24 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 55 56 1 0 0 0 0 50 56 1 0 0 0 0 56 57 2 0 0 0 0 8 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 61 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 73 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 71 80 1 0 0 0 0 80 81 1 0 0 0 0 59 82 1 0 0 0 0 7 82 1 0 0 0 0 82 83 1 0 0 0 0 5 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 3 88 1 0 0 0 0 88 89 1 0 0 0 0 M END > 548 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3ccc(N)nc3=O)C(=O)Cn3ccc(N)nc3=O)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,306.48 > -12.61 > 29 > 17 > 6 > 33 $$$$ Mrv2206 07082205062D 92 98 0 0 0 0 999 V2000 -14.7652 8.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1646 7.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3745 8.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7739 7.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9838 7.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3832 7.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5728 6.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0347 5.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2124 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8601 6.6169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0379 6.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6855 7.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8633 7.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5109 8.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6887 8.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3363 9.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 9.1261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1617 9.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 9.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 9.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 10.6858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 10.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 11.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 11.5674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 10.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 10.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 10.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 9.4651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 8.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 8.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 7.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 7.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 6.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 5.8032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 6.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 6.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 6.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 5.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 4.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 3.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 3.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 3.1584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 4.5825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 5.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 6.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 12.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 12.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 12.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 13.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 13.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 14.7092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 15.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 14.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 14.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 15.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 15.6303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 16.0413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 15.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 16.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4631 5.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2660 5.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8913 4.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7379 3.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9592 3.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3339 4.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8058 2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0271 2.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4312 2.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2099 2.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8352 2.0520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3632 3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1420 3.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7673 3.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6139 2.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2392 1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0858 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3071 0.7033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0179 2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6432 1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1713 2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9500 3.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5460 3.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6994 4.2182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3338 6.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0389 6.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7942 8.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0041 8.8372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3948 9.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2052 9.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1849 8.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7855 9.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 39 45 1 0 0 0 0 45 46 2 0 0 0 0 24 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 50 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 53 59 1 0 0 0 0 59 60 2 0 0 0 0 8 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 64 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 76 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 74 83 1 0 0 0 0 83 84 1 0 0 0 0 62 85 1 0 0 0 0 7 85 1 0 0 0 0 85 86 1 0 0 0 0 5 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 3 91 1 0 0 0 0 91 92 1 0 0 0 0 M END > 549 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3ccc(N)nc3=O)C(=O)Cn3cnc4c3nc(N)[nH]c4=O)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,346.50 > -12.86 > 30 > 18 > 7 > 33 $$$$ Mrv2206 07082205062D 90 95 0 0 0 0 999 V2000 19.2907 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -14.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -14.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -15.2625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7729 -16.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 -16.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -17.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 -17.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9358 -17.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2714 -16.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4207 -18.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2412 -18.1706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0852 -19.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2647 -19.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9291 -19.8504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -18.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9593 -18.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 -19.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 -19.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -20.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 -21.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 -22.1114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 -20.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -21.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 -20.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -20.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -19.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 -18.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 -15.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -15.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -14.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9340 -14.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 -13.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 -14.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 -14.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 -14.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 -14.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 -13.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 -13.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 -12.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 -11.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -13.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5909 -12.5060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -14.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -14.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 26 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 24 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 53 62 1 0 0 0 0 62 63 1 0 0 0 0 8 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 70 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 2 0 0 0 0 83 84 1 0 0 0 0 78 84 1 0 0 0 0 84 85 2 0 0 0 0 4 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 2 0 0 0 0 2 89 1 0 0 0 0 89 90 1 0 0 0 0 M END > 550 > Cc1cn(CC(=O)N(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)CC(=O)NCCN(CC(N)=O)C(=O)Cn2ccc(N)nc2=O)c(=O)nc1N > 1,320.50 > -12.21 > 29 > 17 > 6 > 33 $$$$ Mrv2206 07082205062D 92 98 0 0 0 0 999 V2000 -17.3647 10.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.5362 10.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9231 9.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1385 9.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5254 9.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7408 9.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5692 10.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8156 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1011 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3866 10.5496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.6721 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9577 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2432 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5287 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8143 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0998 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3853 10.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6708 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9564 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9564 9.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 10.5496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 10.1371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 9.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 10.5496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 10.1371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 9.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 8.0746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 9.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 10.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 11.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 10.5496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 10.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 10.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 11.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 11.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 11.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 12.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 13.3809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 12.9394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 12.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2869 12.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 9.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 8.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 8.0746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 7.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 6.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 6.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 5.5996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 6.8371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 7.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 8.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9018 11.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7088 11.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0443 12.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5594 12.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7389 12.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4034 12.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2540 13.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4335 13.4577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5896 14.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4100 14.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7456 15.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.8950 13.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7154 13.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0510 14.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5661 15.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9016 15.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4167 16.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7523 17.3986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.7221 16.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0577 16.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2070 15.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0275 15.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8715 14.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3564 13.9751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.1213 10.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9417 10.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6969 8.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0838 7.7932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.4815 8.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6531 7.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0946 8.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8792 8.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 42 48 1 0 0 0 0 48 49 2 0 0 0 0 24 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 58 59 1 0 0 0 0 53 59 1 0 0 0 0 59 60 2 0 0 0 0 8 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 64 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 76 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 74 83 1 0 0 0 0 83 84 1 0 0 0 0 62 85 1 0 0 0 0 7 85 1 0 0 0 0 85 86 1 0 0 0 0 5 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 3 91 1 0 0 0 0 91 92 1 0 0 0 0 M END > 552 > NCC1OC(OC2C(CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn3cnc4c3nc(N)[nH]c4=O)C(=O)Cn3ccc(N)nc3=O)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,346.50 > -12.86 > 30 > 18 > 7 > 33 $$$$ Mrv2206 07082205062D 93 99 0 0 0 0 999 V2000 -5.6521 -1.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -1.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -2.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0810 -3.1752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0810 -4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -4.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6521 -4.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -5.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0810 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7955 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5099 -5.6502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2244 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2244 -4.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9389 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6533 -5.2377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.3678 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0823 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7968 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5112 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2257 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9402 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6546 -5.6502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -16.3691 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0836 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1698 -6.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.9768 -6.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3124 -7.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8274 -8.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0069 -7.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6714 -7.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.5220 -8.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7015 -8.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.8576 -9.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6781 -9.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0136 -10.2382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.1630 -8.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9835 -8.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.3190 -9.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8341 -10.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1697 -11.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6847 -11.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0203 -12.4992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.9901 -11.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3257 -11.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.4751 -10.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.2955 -10.5831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.1395 -9.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.6244 -9.0758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.3893 -5.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2098 -5.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8373 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0088 -4.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3957 -3.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6111 -4.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9980 -3.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2134 -3.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6003 -3.3615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.1695 -2.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5564 -2.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.9541 -2.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1257 -1.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.5672 -3.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3518 -2.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6521 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9376 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9376 -4.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 -5.6502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 -5.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 -4.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 -4.4127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -3.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 -5.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 -6.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -5.6502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -6.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -6.6423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -5.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 -4.5301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -4.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 -3.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -4.9716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -5.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 -6.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7955 -2.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5099 -3.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7955 -1.9377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0810 -1.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0810 -0.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 26 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 24 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 53 62 1 0 0 0 0 62 63 1 0 0 0 0 8 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 70 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 78 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 81 87 1 0 0 0 0 87 88 2 0 0 0 0 4 89 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 2 92 1 0 0 0 0 92 93 2 0 0 0 0 M END > 554 > Cc1cn(CC(=O)N(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)CC(=O)NCCN(CC(N)=O)C(=O)Cn2cnc3c2nc(N)[nH]c3=O)c(=O)[nH]c1=O > 1,361.51 > -12.37 > 29 > 18 > 7 > 33 $$$$ Mrv2206 07082205062D 92 98 0 0 0 0 999 V2000 2.1626 4.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 4.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 5.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 5.1565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 5.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 6.5854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 7.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 8.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 8.7289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 9.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 9.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 10.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 10.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 10.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 10.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 10.1578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0249 9.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 8.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 9.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2624 8.7289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 8.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4999 8.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3249 8.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7374 7.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5624 7.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9749 6.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7999 6.5854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.2124 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0374 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5224 6.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3070 6.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9744 6.7684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8882 7.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1345 7.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4671 7.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0483 8.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2946 9.0805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7157 9.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4694 8.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1368 9.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5556 8.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3093 7.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9767 8.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8905 9.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5579 9.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4717 10.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7180 10.6846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.3116 9.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9791 9.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3979 8.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1515 8.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7304 7.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8167 7.0671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3070 5.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9744 4.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5224 5.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2674 4.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8195 3.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6264 3.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1785 3.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9854 3.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5375 2.9227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9235 2.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4756 1.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1166 2.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8616 1.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5645 3.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7576 2.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 11.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 11.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 12.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 13.0157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 13.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 13.9089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 14.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 13.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 14.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 14.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 15.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 15.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 15.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 6.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 5.8710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 5.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 4.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 4.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 3.7276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 3.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 3.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 45 54 1 0 0 0 0 54 55 1 0 0 0 0 33 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 31 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 60 69 1 0 0 0 0 69 70 1 0 0 0 0 15 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 74 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 77 82 1 0 0 0 0 82 83 1 0 0 0 0 8 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 4 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 2 91 1 0 0 0 0 91 92 2 0 0 0 0 M END > 555 > Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)C(=O)Cn2cnc3c(N)ncnc23)CC(N)=O)c(=O)[nH]c1=O > 1,345.51 > -11.12 > 29 > 17 > 7 > 33 $$$$ Mrv2206 07082205062D 90 95 0 0 0 0 999 V2000 26.0746 2.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1425 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4643 1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5321 0.4615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8540 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9218 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6678 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2437 -1.3004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4977 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8195 -1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0736 -1.0655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3954 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4633 -2.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6495 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9713 -1.6528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2254 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5472 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8013 -1.4179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1231 -1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1909 -2.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3772 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6990 -2.0052 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.9531 -1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2749 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5290 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8508 -2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1048 -1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4267 -2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6807 -2.0052 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1032 -1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2849 -1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8885 -0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5381 -0.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5702 0.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3950 0.8892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1738 1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3490 1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9526 2.3733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9206 0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6994 1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1278 2.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7315 3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 3.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9847 3.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 3.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 2.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 2.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 1.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9325 -1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1219 -2.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5331 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4285 -3.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6675 -3.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0111 -3.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 -3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 -2.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 -3.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1454 -4.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 -4.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8018 -4.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6972 -5.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 -4.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2192 -4.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0392 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7851 -2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3610 -2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4288 -3.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1748 -4.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2426 -4.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5644 -5.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6323 -6.2337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8185 -5.0591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7507 -4.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0047 -3.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3115 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0574 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7356 -2.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1252 -3.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2781 0.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3459 -0.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9562 0.5789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8884 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5666 1.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 45 54 1 0 0 0 0 54 55 1 0 0 0 0 33 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 31 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 60 69 1 0 0 0 0 69 70 1 0 0 0 0 15 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 2 0 0 0 0 79 80 1 0 0 0 0 74 80 1 0 0 0 0 80 81 2 0 0 0 0 8 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 4 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 2 89 1 0 0 0 0 89 90 2 0 0 0 0 M END > 556 > Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)C(=O)Cn2ccc(N)nc2=O)CC(N)=O)c(=O)[nH]c1=O > 1,321.49 > -12.29 > 28 > 17 > 6 > 33 $$$$ Mrv2206 07082205062D 91 96 0 0 0 0 999 V2000 26.0746 2.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1425 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4643 1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5321 0.4615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8540 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9218 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6678 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2437 -1.3004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4977 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8195 -1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0736 -1.0655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3954 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4633 -2.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6495 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9713 -1.6528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2254 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5472 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8013 -1.4179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1231 -1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1909 -2.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3772 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6990 -2.0052 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.9531 -1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2749 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5290 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8508 -2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1048 -1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4267 -2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6807 -2.0052 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1032 -1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2849 -1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8885 -0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5381 -0.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5702 0.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3950 0.8892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1738 1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3490 1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9526 2.3733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9206 0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6994 1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1278 2.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7315 3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 3.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9847 3.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 3.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 2.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 2.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 1.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 1.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9325 -1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1219 -2.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5331 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4285 -3.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6675 -3.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0111 -3.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 -3.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 -2.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 -3.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1454 -4.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 -4.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8018 -4.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6972 -5.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 -4.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2192 -4.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0392 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7851 -2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3610 -2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4288 -3.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1748 -4.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2426 -4.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9886 -5.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5644 -5.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6323 -6.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8185 -5.0591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7507 -4.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0047 -3.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3115 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0574 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7356 -2.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1252 -3.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2781 0.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3459 -0.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9562 0.5789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8884 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5666 1.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 45 54 1 0 0 0 0 54 55 1 0 0 0 0 33 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 31 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 60 69 1 0 0 0 0 69 70 1 0 0 0 0 15 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 74 81 1 0 0 0 0 81 82 2 0 0 0 0 8 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 4 87 1 0 0 0 0 87 88 2 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 2 90 1 0 0 0 0 90 91 2 0 0 0 0 M END > 558 > Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CSCCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)C(=O)Cn2cc(C)c(=O)[nH]c2=O)CC(N)=O)c(=O)[nH]c1=O > 1,336.50 > -11.80 > 27 > 17 > 6 > 33 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 -0.4168 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6571 -0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8946 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3071 -1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8946 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 -1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 1.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8946 1.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3071 1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1321 1.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8946 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 1.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 1.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 1.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 M CHG 1 4 1 M END > 560 > Br.CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12 > 395.32 > -0.91 > 2 > 2 > 4 > 2 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 0.3020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 M CHG 1 3 1 M END > 561 > CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12 > 314.41 > -0.91 > 2 > 2 > 4 > 2 $$$$ Mrv2206 07082205062D 46 50 0 0 0 0 999 V2000 2.7501 -2.2473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 -3.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 -3.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 -4.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 -4.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 -4.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 -5.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 -5.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 -6.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 -7.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 -8.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 -8.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 -9.2919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 -9.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8970 -9.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2325 -9.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0530 -9.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5379 -9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2024 -10.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6873 -11.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3517 -11.8754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7642 -12.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 -13.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3837 -14.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1684 -14.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3399 -15.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1245 -15.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2960 -16.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0807 -16.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6937 -15.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2522 -17.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6391 -17.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8106 -18.5546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8545 -17.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2414 -18.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6829 -16.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8983 -16.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4585 -12.8674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 -12.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3819 -10.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7666 -9.2919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -8.5072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 -4.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 -4.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 -3.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 -3.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 23 38 4 0 0 0 0 38 39 4 0 0 0 0 21 39 4 0 0 0 0 19 40 4 0 0 0 0 15 40 4 0 0 0 0 13 41 4 0 0 0 0 41 42 4 0 0 0 0 11 42 4 0 0 0 0 6 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 2 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > 562 > NC1CC(N)C(OCCCc2cn(Cc3cccc(Cn4cc(CCCOC5C(N)CC(N)C(O)C5O)nn4)c3)nn2)C(O)C1O > 644.78 > -3.09 > 14 > 8 > 5 > 14 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 2.2501 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.5277 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0597 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 2.2581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 1.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 0.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -0.5841 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 -1.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 -0.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5653 -0.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 3.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 6.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 6.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 10 18 4 0 0 0 0 7 18 4 0 0 0 0 18 19 1 0 0 0 0 5 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 2 22 4 0 0 0 0 M CHG 1 7 1 M END > 563 > Cc1c(CCOP(O)(O)=O)sc[n+]1Cc1cnc(C)nc1N > 345.33 > -5.89 > 6 > 3 > 2 > 6 $$$$ Mrv2206 07082205062D 19 20 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 4 0 0 0 0 7 15 4 0 0 0 0 15 16 1 0 0 0 0 5 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 2 19 4 0 0 0 0 M CHG 1 7 1 M END > 564 > Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1 > 259.33 > -3.86 > 4 > 2 > 2 > 4 $$$$ Mrv2206 07082205062D 31 32 0 0 0 0 999 V2000 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 24 30 4 0 0 0 0 30 31 1 0 0 0 0 M END > 565 > CC(N(Cc1cnc(C)nc1N)C=O)=C(CCOP(O)(O)=O)SC(=O)c1ccccc1 > 466.45 > -2.24 > 8 > 3 > 2 > 10 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 7 21 1 0 0 0 0 M END > 566 > CN(C)CCCN1c2ccccc2Sc2c(O)cccc12 > 300.42 > 2.89 > 3 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 23 26 0 0 0 0 999 V2000 -0.0231 3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 3.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 4.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 4.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 3.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 17 23 4 0 0 0 0 9 23 1 0 0 0 0 M END > 567 > CC1CCCN1CCN1c2ccccc2Sc2ccc(Cl)cc12 > 344.90 > 5.30 > 2 > 0 > 4 > 3 $$$$ Mrv2206 07082205062D 22 25 0 0 0 0 999 V2000 5.0013 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 21 22 1 0 0 0 0 5 22 1 0 0 0 0 M END > 568 > Clc1ccc2Sc3ccccc3N(CCN3CCCC3)c2c1 > 330.87 > 4.88 > 2 > 0 > 4 > 3 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 10 24 1 0 0 0 0 M END > 569 > CCCCCNCCCN1c2ccccc2Sc2ccc(Cl)cc12 > 360.94 > 5.92 > 2 > 1 > 3 > 8 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 -4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 21 22 1 0 0 0 0 6 22 1 0 0 0 0 M END > 570 > COc1ccc2Sc3ccccc3N(CCCN(C)C)c2c1 > 314.45 > 3.77 > 3 > 0 > 3 > 5 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 9 15 4 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 571 > CN(C)CCCN1c2ccc(C)cc2Sc2cc(C)ccc12 > 312.48 > 4.96 > 2 > 0 > 3 > 4 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 572 > COc1cccc2N(CCCN(C)C)c3ccccc3Sc12 > 314.45 > 3.77 > 3 > 0 > 3 > 5 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 1.8903 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 0.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -1.0264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -1.9618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 -2.4296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 -2.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -1.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 -1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 -0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 0.2209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 1 0 0 0 0 7 27 1 0 0 0 0 M END > 573 > CC(=O)c1ccc2Sc3ccccc3N(CCCNCN(CO)CO)c2c1 > 387.50 > 2.07 > 6 > 3 > 3 > 9 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 22 26 4 0 0 0 0 26 27 4 0 0 0 0 19 27 4 0 0 0 0 11 27 1 0 0 0 0 M END > 574 > CSCCC(O)NCCCN1c2ccccc2Sc2ccc(cc12)C(C)=O > 402.57 > 3.96 > 4 > 2 > 3 > 9 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 8 22 1 0 0 0 0 M END > 575 > OCCNCCCN1c2ccccc2Sc2ccc(Cl)cc12 > 334.86 > 3.46 > 3 > 2 > 3 > 6 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 5.0013 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 8 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 24 25 1 0 0 0 0 5 25 1 0 0 0 0 M END > 576 > Clc1ccc2Sc3ccccc3N(CCNCc3ccccc3)c2c1 > 366.91 > 5.82 > 2 > 1 > 4 > 5 $$$$ Mrv2206 07082205062D 22 25 0 0 0 0 999 V2000 5.0013 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -3.7445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 11 15 4 0 0 0 0 8 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 21 22 1 0 0 0 0 5 22 1 0 0 0 0 M END > 577 > Clc1ccc2Sc3ccccc3N(CCn3ccnc3)c2c1 > 327.83 > 4.36 > 2 > 0 > 4 > 3 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 17 23 4 0 0 0 0 9 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 M END > 578 > CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1 > 373.94 > 4.38 > 3 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 5.0013 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 1 0 0 0 0 5 24 1 0 0 0 0 M END > 579 > Clc1ccc2Sc3ccccc3N(CCCN3CCCCC3)c2c1 > 358.93 > 5.39 > 2 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 7 21 1 0 0 0 0 M END > 580 > CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12 > 318.86 > 4.54 > 2 > 0 > 3 > 4 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 7 21 1 0 0 0 0 M END > 581 > CN(C)CCCN1c2ccccc2Sc2ccc(O)cc12 > 300.42 > 3.08 > 3 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 14 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 27 28 1 0 0 0 0 7 28 1 0 0 0 0 M END > 582 > CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCCC(CO)C3)c2c1 > 396.55 > 3.31 > 4 > 1 > 4 > 6 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 15 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 28 29 1 0 0 0 0 7 29 1 0 0 0 0 M END > 583 > CC(=O)c1ccc2Sc3ccccc3N(CCCCN3CCCC(CO)C3)c2c1 > 410.58 > 3.83 > 4 > 1 > 4 > 7 $$$$ Mrv2206 07082205062D 30 33 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 16 23 1 0 0 0 0 10 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 29 30 1 0 0 0 0 7 30 1 0 0 0 0 M END > 584 > CC(=O)c1ccc2Sc3ccccc3N(CCCCCN3CCCC(CO)C3)c2c1 > 424.60 > 4.27 > 4 > 1 > 4 > 8 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 23 27 4 0 0 0 0 27 28 4 0 0 0 0 20 28 4 0 0 0 0 12 28 1 0 0 0 0 7 29 1 0 0 0 0 3 29 1 0 0 0 0 M END > 585 > COC1CCCN(CCCCN2c3ccccc3Sc3ccc(cc23)C(C)=O)C1 > 410.58 > 4.42 > 4 > 0 > 4 > 7 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0342 -2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6842 -2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 18 23 4 0 0 0 0 23 24 4 0 0 0 0 15 24 4 0 0 0 0 7 24 1 0 0 0 0 M END > 586 > CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F > 352.42 > 4.81 > 2 > 0 > 3 > 5 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 587 > CN(C)CCCN1c2ccccc2Sc2cc(C)ccc12 > 298.45 > 4.44 > 2 > 0 > 3 > 4 $$$$ Mrv2206 07082205062D 16 16 0 0 0 0 999 V2000 0.0000 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 588 > OC1OC(COP(O)(O)=O)C(O)C(O)C1O > 260.13 > -3.06 > 8 > 6 > 1 > 3 $$$$ Mrv2206 07082205062D 26 27 0 0 0 0 999 V2000 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 21 20 1 4 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 589 > CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1N=C(N)C(O)=O > 379.37 > -6.42 > 12 > 8 > 2 > 4 $$$$ Mrv2206 07082205062D 48 54 0 0 0 0 999 V2000 -0.9736 -4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 -4.0954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 -4.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -3.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 -2.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 -1.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 -1.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 -1.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 -2.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0037 -1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 -2.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2252 -2.9518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6337 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 -0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 1.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 2.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 -0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 1.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9252 0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6724 1.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 -1.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 -2.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -2.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 -1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -3.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -3.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -3.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -4.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -5.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -4.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3005 -5.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 4 0 0 0 0 23 24 4 0 0 0 0 11 24 4 0 0 0 0 16 24 4 0 0 0 0 7 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 30 35 1 0 0 0 0 29 36 1 0 0 0 0 36 37 1 0 0 0 0 29 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 3 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 26 41 1 0 0 0 0 6 41 1 0 0 0 0 4 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 3 47 1 0 0 0 0 47 48 1 0 0 0 0 M END > 590 > CNC1C(O)C(O)C(C)OC1OC1C(OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)C=C2C#CC3(OC3C#CCC12)C1COC(=O)O1 > 661.66 > 3.91 > 11 > 4 > 7 > 8 $$$$ Mrv2206 07082205062D 10 10 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 2 10 4 0 0 0 0 M END > 591 > Nc1nc(N)c(N)c(N)n1 > 140.15 > -1.40 > 6 > 4 > 1 > 0 $$$$ Mrv2206 07082205062D 9 9 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 2 9 4 0 0 0 0 M END > 592 > Nc1cc(N)nc(N)n1 > 125.14 > -0.57 > 5 > 3 > 1 > 0 $$$$ Mrv2206 07082205062D 8 8 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 M END > 593 > Nc1ccnc(N)n1 > 110.12 > -0.33 > 4 > 2 > 1 > 0 $$$$ Mrv2206 07082205062D 9 9 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 2 9 4 0 0 0 0 M END > 594 > Nc1nc(N)nc(N)n1 > 126.12 > -0.59 > 6 > 3 > 1 > 0 $$$$ Mrv2206 07082205062D 25 29 0 0 0 0 999 V2000 8.2305 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8289 1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0040 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6024 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 0.1193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3324 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9823 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8072 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 2.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 9 25 1 0 0 0 0 M CHG 1 13 1 M END > 595 > COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 336.37 > -1.28 > 4 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 0.3020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 4 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 3 24 4 0 0 0 0 M CHG 1 3 1 M END > 596 > CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12 > 314.41 > -0.91 > 2 > 2 > 4 > 2 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 0.3020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 M CHG 1 3 1 M END > 598 > CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12 > 314.41 > -0.91 > 2 > 2 > 4 > 2 $$$$ Mrv2206 07082205062D 36 39 0 0 1 0 999 V2000 -0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 17 0 0 -0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 13 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 11 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 12 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 18 0 0 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 14 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 21 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 26 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 24 0 0 2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 22 0 0 2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 28 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 35 0 0 3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 29 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 33 0 0 3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 31 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 34 0 0 4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 3 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 5 0 0 3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 6 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 9 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 10 0 0 4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 4 0 0 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 7 0 0 5.0013 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 2 0 0 5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 8 0 0 5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 1 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 36 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 30 0 0 2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 23 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 25 0 0 0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 27 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 32 0 0 -0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 16 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 19 0 0 -0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 15 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 20 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 1 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 10 9 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 6 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 22 19 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 17 1 0 0 0 0 26 27 1 6 0 0 0 15 28 1 0 0 0 0 29 28 1 6 0 0 0 10 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 0 0 0 0 8 31 1 0 0 0 0 31 32 1 1 0 0 0 6 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 2 1 0 0 0 0 35 36 1 1 0 0 0 M END > 599 > [NH2:17][C@@H:13]1[CH2:11][C@H:12]([NH2:18])[C@@H:14]([O:21][C@H:26]2[O:24][C@H:22]3[C@H:28]([OH:35])[C@H:29]([NH2:33])[C@H:31]([O:34][C@H:3]4[O:5][C@H:6]([CH2:9][OH:10])[C@@H:4]([NH2:7])[C@H:2]([OH:8])[C@H:1]4[OH:36])[O:30][C@@H:23]3[CH2:25][C@H:27]2[NH2:32])[C@H:16]([OH:19])[C@H:15]1[OH:20] > 525.56 > -6.94 > 16 > 11 > 4 > 5 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 5.9555 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2748 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 2.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 3.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 3.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 2.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 2.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 2.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 2.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 18 23 1 0 0 0 0 12 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 601 > CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)CO > 378.51 > 2.60 > 4 > 2 > 3 > 4 $$$$ Mrv2206 07082205062D 36 40 0 0 0 0 999 V2000 5.8725 0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2748 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 2.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 3.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 3.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 2.7772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 3.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9644 3.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3101 4.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9400 5.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1328 5.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 4.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 4.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 4.9484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6214 5.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 2.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 2.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 2.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 27 32 1 0 0 0 0 21 32 1 0 0 0 0 27 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 602 > CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)CSC1CC2CCC(C1)N2C > 517.77 > 4.37 > 4 > 1 > 5 > 6 $$$$ Mrv2206 07082205062D 33 36 0 0 0 0 999 V2000 5.8725 0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2748 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 2.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 3.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 3.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 2.7772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6067 2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0049 1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8345 1.1237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0502 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4364 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 2.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 2.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 2.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 24 29 1 0 0 0 0 18 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 603 > CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)CSC1CCNCC1 > 477.70 > 3.47 > 4 > 2 > 4 > 6 $$$$ Mrv2206 07082205062D 36 39 0 0 0 0 999 V2000 5.9555 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2748 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 2.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 3.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 2.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 3.8795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 4.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 3.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 4.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 5.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 6.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 6.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2308 7.3644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6743 6.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5039 5.1988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 2.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 2.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 1.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 2.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 26 32 1 0 0 0 0 20 32 1 0 0 0 0 26 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 604 > CC1C=CC23CC(O)C(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)NC(=O)c1ccc(N)nn1 > 498.58 > 1.65 > 8 > 4 > 4 > 4 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 0.0768 -2.3215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 2 0 0 0 0 11 13 4 0 0 0 0 3 13 4 0 0 0 0 6 13 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 7 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 605 > NCc1c[nH]c2[nH]c(N)nc(=O)c12 > 179.18 > -0.69 > 5 > 4 > 2 > 1 $$$$ Mrv2206 07082205062D 40 42 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 30 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 606 > NC1CC(N)C(OC2OC(CNC(=O)CCCC#C)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O > 578.62 > -6.01 > 15 > 11 > 3 > 10 $$$$ Mrv2206 07082205062D 17 16 0 0 0 0 999 V2000 5.6645 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 3.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5224 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5224 4.0954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3802 3.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 624 > CN(CC(O)=O)NC(=O)CC(N)CC(O)CN > 248.28 > -6.23 > 7 > 5 > 0 > 8 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 2.7512 -0.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -3.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 -3.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 -4.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 -3.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -4.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -2.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -1.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 -1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 -0.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 1.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 0.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -0.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -0.5171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 625 > NCC1OC(OC2C(O)C(N)CC(N)C2OC2OC(CO)C(O)C(O)C2N)C(O)C1O > 454.48 > -6.43 > 14 > 10 > 3 > 6 $$$$ Mrv2206 07082205062D 35 37 0 0 0 0 999 V2000 -2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 15 30 1 0 0 0 0 8 30 1 0 0 0 0 30 31 1 0 0 0 0 6 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > 626 > NC1CC(N)C(OC2OC(CO)C(O)C(OCOC3C(N)C(O)OC(CO)C3O)C2N)C(O)C1O > 514.53 > -7.00 > 16 > 11 > 3 > 8 $$$$ Mrv2206 07082205062D 35 37 0 0 1 0 999 V2000 -2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 1 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 6 0 0 0 11 12 1 0 0 0 0 13 10 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 6 0 0 0 26 27 1 0 0 0 0 28 25 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 1 0 0 0 15 30 1 0 0 0 0 30 8 1 0 0 0 0 30 31 1 1 0 0 0 6 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 34 2 1 0 0 0 0 34 35 1 1 0 0 0 M END > 627 > N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](OO)[C@@H](O)[C@H](OCO[C@@H]3[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]3O)[C@H]2N)[C@H](O)[C@H]1O > 516.50 > -6.28 > 17 > 11 > 3 > 8 $$$$ Mrv2206 07082205062D 31 33 0 0 1 0 999 V2000 2.7512 -0.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.4223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3693 -1.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.6919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1393 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -3.2731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1661 -3.9405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1694 -4.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 -3.8543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4715 -4.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -2.4332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1728 -1.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -2.5194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4682 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 -1.0983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6879 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -0.2584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8439 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 -0.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 0.4091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8741 1.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 0.3228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7669 0.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -0.4308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4380 -0.5171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.6919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9341 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.9072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4888 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 6 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 6 0 0 0 15 13 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 1 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 0 0 0 0 22 19 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 17 1 0 0 0 0 26 27 1 1 0 0 0 28 5 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 3 1 0 0 0 0 30 31 1 1 0 0 0 M END > 628 > NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O > 454.48 > -6.43 > 14 > 10 > 3 > 6 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 7 15 4 0 0 0 0 6 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 4 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 2 22 4 0 0 0 0 M CHG 1 12 -1 M END > 629 > Oc1cc(cc(O)c1[O-])-c1oc2cc(=O)cc(O)c2cc1O > 301.23 > 0.56 > 7 > 4 > 3 > 1 $$$$ Mrv2206 07082205062D 10 11 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 3 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 9 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 630 > O=c1[nH]cnc2nc[nH]c12 > 136.11 > -0.88 > 3 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 40 42 0 0 0 0 999 V2000 -2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 20 33 1 0 0 0 0 14 33 1 0 0 0 0 33 34 1 0 0 0 0 12 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 10 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 647 > NC1CC(N)C(OC2OC(CNC(=O)CCCC#C)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O > 578.62 > -6.01 > 15 > 11 > 3 > 10 $$$$ Mrv2206 07082205062D 16 16 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 648 > NC1C(O)OC(COP(O)(O)=O)C(O)C1O > 259.15 > -4.18 > 8 > 6 > 1 > 3 $$$$ Mrv2206 07082205062D 39 43 0 0 0 0 999 V2000 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -3.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 -2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -1.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 11 18 4 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 31 39 1 0 0 0 0 M END > 649 > COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO > 543.52 > 0.54 > 12 > 6 > 5 > 5 $$$$ Mrv2206 07082205062D 56 59 0 0 1 0 999 V2000 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -9.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 -9.3316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -9.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 -11.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -11.9151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -11.3339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -6.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 -5.9720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 -7.3931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -6.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -5.9082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 -6.7481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 27 32 1 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 42 36 1 0 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 46 44 1 0 0 0 0 46 34 1 0 0 0 0 46 47 1 6 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 25 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 20 55 1 0 0 0 0 15 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > 650 > NC1C(O)C(O)C(NC(N)=N)OC1OC1C(CO)OC(OC2C(O)C(CC(NC(N)=N)C2OC2OC(CNC(N)=N)[C@H](O)C(O)[C@@H]2NC(N)=N)NC(N)=N)C1O > 810.83 > -9.82 > 29 > 23 > 4 > 13 $$$$ Mrv2206 07082205062D 60 63 0 0 0 0 999 V2000 5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6140 -6.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 -6.7481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -5.9082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1461 -9.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -9.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 -9.3316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6009 -11.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -11.3339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -11.9151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6142 -6.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 -5.9720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 -7.3931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 26 31 1 0 0 0 0 17 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 35 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 33 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 15 50 1 0 0 0 0 10 50 1 0 0 0 0 50 51 1 0 0 0 0 8 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 52 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 6 59 1 0 0 0 0 59 60 1 0 0 0 0 M CHG 6 4 1 21 1 27 1 37 1 46 1 53 1 M END > 651 > NC(N)=[NH+]CC1OC(OC2C(CO)OC(OC3C(O)C(CC([NH+]=C(N)N)C3OC3OC(C[NH+]=C(N)N)C(O)C(O)C3[NH+]=C(N)N)[NH+]=C(N)N)C2O)C([NH+]=C(N)N)C(O)C1O > 872.94 > -11.25 > 25 > 25 > 4 > 15 $$$$ Mrv2206 07082205062D 10 9 0 0 0 0 999 V2000 2.0625 0.7145 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4289 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -2.1434 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 4 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M CHG 3 1 1 7 1 10 -1 M END > 652 > [NH3+]CC=CCC([NH3+])C([O-])=O > 145.18 > -3.55 > 2 > 2 > 0 > 4 $$$$ Mrv2206 07082205062D 9 8 0 0 0 0 999 V2000 1.7605 1.8414 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M CHG 3 1 1 6 1 9 -1 M END > 653 > [NH3+]CCSC([NH3+])C([O-])=O > 151.20 > -3.42 > 2 > 2 > 0 > 4 $$$$ Mrv2206 07082205062D 32 37 0 0 0 0 999 V2000 5.5691 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -0.2893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -1.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -2.6067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 -1.7678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 -0.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 -0.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2134 0.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -0.6117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -1.2718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 17 25 4 0 0 0 0 25 26 4 0 0 0 0 15 26 4 0 0 0 0 26 27 4 0 0 0 0 12 27 4 0 0 0 0 11 28 4 0 0 0 0 28 29 4 0 0 0 0 9 29 4 0 0 0 0 29 30 4 0 0 0 0 6 30 4 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 25 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 28 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 655 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(O)cc1 > 424.51 > 4.12 > 5 > 3 > 6 > 3 $$$$ Mrv2206 07082205062D 76 83 0 0 0 0 999 V2000 -7.4875 -3.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9624 -2.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2510 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7259 -1.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9123 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6238 -2.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 0.4350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 -0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 0.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 0.8328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 0.2445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 1.3869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 1.5760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 2.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 3.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 4.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 3.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 3.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 3.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 4.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 3.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 4.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 3.8268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0528 3.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 2.7638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 2.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5457 2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3457 2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 3.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4579 1.7060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7712 0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5666 1.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 0.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6051 -0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4294 -1.0955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6085 -1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2768 -0.4220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0938 -2.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7508 -2.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 -3.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 -2.7285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7714 -3.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 -3.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 -3.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0976 -4.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -4.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 -4.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 -3.3729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 -3.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -3.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 -2.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 -3.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -2.5810 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -1.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 -2.0150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 -0.4090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 -0.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0646 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5897 -2.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3532 -1.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1668 -0.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4553 -0.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2689 0.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9303 0.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 19 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 21 25 4 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 33 37 4 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 45 49 4 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 4 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 56 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 4 0 0 0 0 64 65 4 0 0 0 0 65 66 4 0 0 0 0 18 66 1 0 0 0 0 66 67 4 0 0 0 0 63 67 4 0 0 0 0 14 68 4 0 0 0 0 11 68 4 0 0 0 0 10 69 4 0 0 0 0 7 69 4 0 0 0 0 3 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 M END > 656 > CC=C(NC(=O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C(=O)NC(C(C)O)C(=O)NC(=CC)c3nc(cs3)C(=O)NC(C(C)C)c3nc(cs3)C(=O)NC(C(C)O)c3nc(cs3)-c2n1)C(=O)NCC(C)O > 1,144.36 > 3.91 > 16 > 9 > 8 > 10 $$$$ Mrv2206 07082205062D 82 91 0 0 0 0 999 V2000 16.3644 4.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1865 4.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6568 3.3992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3050 2.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4828 2.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7753 1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6001 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8379 1.1673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.1601 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1422 -0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4190 -0.5247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4010 -1.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1064 -1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8296 -1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8476 -0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5708 -0.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5965 -2.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2252 -3.1175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9064 -3.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0747 -3.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8974 -3.0018 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.9150 -4.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7259 -4.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5998 -5.5416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0870 -6.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6784 -6.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4760 -7.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4722 -6.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4261 -6.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8603 -7.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6563 -7.1026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8169 -7.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8655 -8.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1766 -8.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9648 -7.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5655 -6.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7419 -6.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6258 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3731 -7.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.0989 -6.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4281 -6.5597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8019 -5.3013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4996 -4.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7219 -4.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1610 -5.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7541 -6.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5664 -6.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6994 -6.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8106 -5.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5909 -4.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4105 -4.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5739 -3.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1748 -3.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6293 -2.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4771 -2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0918 -1.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8885 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7032 -3.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2833 -3.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8717 -3.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6960 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3184 -1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5101 -1.4633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.3411 -1.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2495 -0.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1916 -1.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5981 -2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4200 -2.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3187 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6486 -4.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0035 -4.5453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2654 -4.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4811 -3.3245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1606 -0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8286 -1.3818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5902 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3881 -0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5583 -0.0857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.5034 1.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5384 4.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0680 5.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3605 4.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 17 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 4 0 0 0 32 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 35 39 4 0 0 0 0 37 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 1 0 0 0 0 58 60 4 0 0 0 0 51 60 4 0 0 0 0 55 60 4 0 0 0 0 57 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 4 0 0 0 0 70 71 4 0 0 0 0 71 72 4 0 0 0 0 43 72 1 0 0 0 0 72 73 4 0 0 0 0 69 73 4 0 0 0 0 65 74 1 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 12 76 1 0 0 0 0 76 77 4 0 0 0 0 77 78 4 0 0 0 0 74 78 4 0 0 0 0 9 79 4 0 0 0 0 6 79 4 0 0 0 0 2 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 M STY 1 1 DAT M SAL 1 1 56 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 657 > CC=C1NC(=O)C(NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)C2CSC(=O)c3[nH]c4cccc(COC(=O)C(O)CC(NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)c4c3C)-c1nc(cs1)C(=O)NC(=C)C(N)=O)C(C)O > 1,222.34 > 3.01 > 17 > 10 > 10 > 5 $$$$ Mrv2206 07082205062D 114123 0 0 0 0 999 V2000 19.0642 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5268 0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5953 0.0632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8150 0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5657 0.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8459 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0279 -0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0617 1.2027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2362 1.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7145 0.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5284 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6521 2.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9146 2.6561 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3351 2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5194 2.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0044 1.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1888 1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4295 0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2342 0.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2599 -0.1285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4703 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9607 0.2164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8369 -1.5658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7054 -1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6227 -2.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5717 -1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0796 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8704 -1.9655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9021 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0974 -0.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6527 -0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1264 -1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0009 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8039 -2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6927 -2.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7814 -3.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5192 -2.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3420 -0.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9722 0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8155 -0.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4231 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2093 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1847 2.2460 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.3803 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9282 1.7764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9629 3.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6720 3.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1158 4.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3964 3.8374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6874 4.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1092 5.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8957 4.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9856 5.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5183 6.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5582 6.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0596 4.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2633 4.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9089 5.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4753 4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7489 4.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1265 3.8697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7836 3.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2830 3.3013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8881 2.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4030 3.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2187 2.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0773 2.2163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2606 2.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9375 1.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9935 3.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4687 3.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4669 3.7711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3712 4.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8248 5.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7647 5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 4.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 5.9001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 6.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 7.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 6.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 6.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 5.6608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 4.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 4.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 4.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 4.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 3.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 3.4202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 2.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 1.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3658 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 -0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7486 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 -0.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8465 0.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6587 1.1838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 1.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 2.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 3.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6125 -0.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3046 0.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3458 -0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1716 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9963 -1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7144 1.3363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2590 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0292 0.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3113 -1.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 18 22 4 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 27 31 4 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 32 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 42 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 4 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 53 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 4 0 0 0 0 61 62 4 0 0 0 0 62 63 4 0 0 0 0 63 64 4 0 0 0 0 60 64 4 0 0 0 0 63 65 1 0 0 0 0 17 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 15 67 1 0 0 0 0 65 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 86 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 4 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 97 99 1 0 0 0 0 96100 4 0 0 0 0 100101 4 0 0 0 0 101102 4 0 0 0 0 102103 4 0 0 0 0 95103 4 0 0 0 0 103104 1 0 0 0 0 92104 1 0 0 0 0 104105 1 0 0 0 0 101106 1 0 0 0 0 106107 2 0 0 0 0 106108 1 0 0 0 0 108109 1 0 0 0 0 23109 1 0 0 0 0 109110 1 0 0 0 0 14111 4 0 0 0 0 11111 4 0 0 0 0 2112 1 0 0 0 0 112113 1 0 0 0 0 112114 2 0 0 0 0 M END > 658 > CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C2NC(=O)c3csc(n3)C(NC(=O)C3CSC(=N3)C(NC(=O)C(NC(=O)c3csc(n3)C3(CCC(=NC3c3csc2n3)c2nc(cs2)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(C)O)=CC)C(C)(O)C(C)O)C(C)O > 1,664.89 > -1.81 > 25 > 17 > 10 > 12 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -5.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -5.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -6.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -6.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -7.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 -8.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -8.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 -7.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 12 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 9 21 4 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 6 24 1 0 0 0 0 M END > 666 > CC(=O)NCC1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1 > 337.35 > 0.64 > 5 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 26 28 0 0 1 0 999 V2000 0.5429 -4.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -3.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 -2.9705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1186 -2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 -0.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -1.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -2.6350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1388 -3.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 -2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -3.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -3.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 -2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 -3.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7111 -2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -3.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7111 -4.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 -3.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -3.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 -2.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 -2.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 M END > 668 > CN(C[C@H]1NC(=O)O[C@@H]1COC(=O)Cc1ccccc1)c1ccccc1 > 354.41 > 3.26 > 3 > 1 > 3 > 8 $$$$ Mrv2206 07082205062D 26 27 0 0 1 0 999 V2000 -6.1787 -6.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4643 -6.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 -6.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 -6.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3209 -6.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6064 -6.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 -6.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -6.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -7.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -6.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 -6.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -6.2152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0522 -5.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -5.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -4.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -5.9376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -6.5507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8912 -7.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 -7.6126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -8.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -7.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 -6.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -5.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -5.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 -6.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -7.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 M END > 669 > CCCCCCCC(=O)OC[C@H]1OC(=O)N[C@@H]1CN(C)c1ccccc1 > 362.47 > 4.34 > 3 > 1 > 2 > 12 $$$$ Mrv2206 07082205062D 30 33 0 0 1 0 999 V2000 -0.6078 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -3.7741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0597 -4.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -5.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -4.2590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0598 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -4.5561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -5.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -5.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -5.6602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -4.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -6.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 -7.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 -7.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 -7.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9099 -6.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -5.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 M END > 670 > O=C(Cc1ccccc1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(CC1)c1ccccc1 > 409.49 > 3.10 > 4 > 1 > 4 > 8 $$$$ Mrv2206 07082205062D 33 36 0 0 1 0 999 V2000 0.1067 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -3.7741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0597 -4.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -5.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -4.2590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0598 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -4.5561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -5.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -5.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -5.6602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -4.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -6.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 -7.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 -7.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 -7.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9099 -6.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -5.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 7 32 1 0 0 0 0 32 33 2 0 0 0 0 4 33 1 0 0 0 0 M END > 671 > CC(=O)c1ccc(NC(=O)OC[C@H]2OC(=O)N[C@@H]2CN2CCN(CC2)c2ccccc2)cc1 > 452.51 > 2.73 > 6 > 2 > 4 > 8 $$$$ Mrv2206 07082205062D 28 30 0 0 1 0 999 V2000 -2.3229 -3.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -3.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -4.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 -4.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 -5.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 -6.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -7.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 -6.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6221 -5.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -3.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -2.8106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3057 -2.1975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -0.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -1.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 M END > 672 > CN(CCc1ccccc1)C[C@H]1NC(=O)O[C@@H]1COC(=O)Cc1ccccc1 > 382.46 > 3.38 > 3 > 1 > 3 > 10 $$$$ Mrv2206 07082205062D 24 26 0 0 1 0 999 V2000 0.9684 -5.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -5.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -5.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 -5.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -3.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -3.9690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1981 -3.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 -2.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -2.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 -3.6915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 -4.3046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0370 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 -5.3665 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.4348 -4.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 -5.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 -5.8764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 -6.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -6.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 M CHG 1 19 1 M END > 673 > O=C(Cc1ccccc1)OC[C@H]1OC(=O)N[C@@H]1C[O+]1CCNCC1 > 335.38 > 0.16 > 4 > 2 > 3 > 7 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 0.9684 -5.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -5.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -5.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 -5.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -3.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 -3.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 -2.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -2.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 -3.6915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 -4.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 -5.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4348 -4.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 -5.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 -5.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 -6.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -6.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 M END > 678 > O=C(Cc1ccccc1)OCC1OC(=O)NC1Cc1ccccc1 > 325.36 > 3.36 > 2 > 1 > 3 > 7 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 0.5429 -4.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.0324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -3.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 -2.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 -2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 -0.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -1.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1388 -3.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 -2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -3.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -3.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 -2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 -3.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7111 -2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -3.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7111 -4.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 -3.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -3.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 -2.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 -2.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 2 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 M END > 679 > CN(CC1NC(=O)OC1COC(=O)Cc1ccccc1)c1ccccc1 > 354.41 > 3.26 > 3 > 1 > 3 > 8 $$$$ Mrv2206 07082205062D 26 27 0 0 0 0 999 V2000 -6.1787 -6.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4643 -6.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 -6.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 -6.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3209 -6.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6064 -6.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 -6.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -6.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -7.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -6.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 -6.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -6.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 -5.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -5.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -4.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -5.9376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -6.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8912 -7.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 -7.6126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -8.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -7.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 -6.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -5.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -5.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 -6.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -7.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 M END > 680 > CCCCCCCC(=O)OCC1OC(=O)NC1CN(C)c1ccccc1 > 362.47 > 4.34 > 3 > 1 > 2 > 12 $$$$ Mrv2206 07082205062D 28 30 0 0 0 0 999 V2000 -2.3229 -3.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -3.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -4.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 -4.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 -5.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 -6.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -7.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 -6.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6221 -5.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -3.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -2.1975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -0.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -1.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 M END > 681 > CN(CCc1ccccc1)CC1NC(=O)OC1COC(=O)Cc1ccccc1 > 382.46 > 3.38 > 3 > 1 > 3 > 10 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 0.9684 -5.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -5.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -5.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 -5.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -3.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -4.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 -3.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 -2.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -2.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 -3.6915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 -4.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 -5.3665 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 5.4348 -4.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 -5.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 -5.8764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 -6.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -6.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 M CHG 1 19 1 M END > 682 > O=C(Cc1ccccc1)OCC1OC(=O)NC1C[O+]1CCNCC1 > 335.38 > 0.16 > 4 > 2 > 3 > 7 $$$$ Mrv2206 07082205062D 26 27 0 0 0 0 999 V2000 2.2501 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.5277 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0597 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 2.2581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 1.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 1.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 1.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 1.0957 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 1.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 0.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 1.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 0.5145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -0.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6039 0.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 3.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 6.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 6.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 10 22 4 0 0 0 0 7 22 4 0 0 0 0 22 23 1 0 0 0 0 5 24 4 0 0 0 0 24 25 2 0 0 0 0 24 26 4 0 0 0 0 2 26 4 0 0 0 0 M CHG 1 7 1 M STY 1 1 DAT M SAL 1 1 26 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 683 > Cc1c(CCOP(O)(=O)OP(O)(O)=O)sc[n+]1Cc1cnc(C)[nH]c1=O > 426.30 > -5.03 > 7 > 4 > 2 > 8 $$$$ Mrv2206 07082205062D 27 28 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -7.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -8.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 11 23 4 0 0 0 0 7 23 4 0 0 0 0 23 24 1 0 0 0 0 5 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 2 27 4 0 0 0 0 M CHG 1 7 1 M END > 684 > Cc1ncc(C[n+]2cccc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1 > 419.29 > -6.84 > 8 > 4 > 2 > 8 $$$$ Mrv2206 07082205062D 39 42 0 0 0 0 999 V2000 -2.9646 -2.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 -5.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -6.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -7.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 -7.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 -6.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8141 -5.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 -5.8836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 -5.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 -5.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 -4.7212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4551 -6.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2756 -6.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6111 -6.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1262 -7.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4618 -8.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9768 -9.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1564 -8.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2823 -8.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6178 -9.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7672 -7.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5877 -7.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4316 -7.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9165 -6.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 -6.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 -7.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 -7.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 -8.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -7.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 -8.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -7.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -7.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 -5.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 -4.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 9 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 7 36 1 0 0 0 0 36 37 1 0 0 0 0 5 38 4 0 0 0 0 38 39 4 0 0 0 0 3 39 4 0 0 0 0 M END > 685 > NCC1OC(OC2C(N)CC(N)C(OC3OC(Cn4cc(CN)nn4)C(O)C(N)C3O)C2O)C(O)C(O)C1O > 564.60 > -7.31 > 17 > 11 > 4 > 8 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -5.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -6.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 -6.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 -6.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -7.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 -7.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -6.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 -5.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -6.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 -5.7884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -7.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7577 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2426 -8.6306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 -8.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -8.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 -9.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9070 -9.3843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -10.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 -9.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5480 -9.2118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0564 -10.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 -11.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2359 -10.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -11.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -10.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -10.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -6.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -5.4349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 5 30 4 0 0 0 0 30 31 4 0 0 0 0 3 31 4 0 0 0 0 M END > 686 > NCC1OC(OC2C(N)CC(N)C(O)C2OCCn2cc(CN)nn2)C(N)C(O)C1O > 446.51 > -5.59 > 13 > 8 > 3 > 8 $$$$ Mrv2206 07082205062D 39 42 0 0 0 0 999 V2000 0.7145 11.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 10.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 10.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 10.8911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 8.4161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.9411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.4661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 0.7754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 2.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 8.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 9.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 9.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 9.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 10.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 10.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 15 30 1 0 0 0 0 30 31 1 0 0 0 0 13 32 1 0 0 0 0 7 32 1 0 0 0 0 32 33 1 0 0 0 0 5 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 2 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > 687 > NCC1OC(OC2C(N)CC(N)C(OC3OC(Cn4cc(CN)nn4)C(O)C(N)C3O)C2O)C(N)CC1O > 547.61 > -6.73 > 16 > 10 > 4 > 8 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 4.8946 9.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 8.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 8.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 7.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 6.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 6.8277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 4.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 3.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 4.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 2.2902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 0.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7676 1.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 7.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 6.8277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 8.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 8.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 8.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 9.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 707 > NCC1OC(OC2C(N)CC(N)C(O)C2OCCn2cc(CN)nn2)C(N)C(O)C1O > 446.51 > -5.59 > 13 > 8 > 3 > 8 $$$$ Mrv2206 07082205062D 48 52 0 0 0 0 999 V2000 5.6091 -0.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 1.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 0.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -0.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -4.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -6.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -5.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -3.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -3.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -5.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -5.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 -3.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 -3.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -2.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 30 39 1 0 0 0 0 39 40 1 0 0 0 0 18 41 1 0 0 0 0 7 41 1 0 0 0 0 41 42 1 0 0 0 0 5 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 3 47 1 0 0 0 0 47 48 1 0 0 0 0 M END > 711 > NCC1OC(OC2C(Cn3cc(CN)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 694.74 > -8.67 > 21 > 13 > 5 > 11 $$$$ Mrv2206 07082205062D 39 42 0 0 0 0 999 V2000 2.8579 9.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 9.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 9.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 8.4161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.9411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.4661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 0.7754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 2.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 8.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 10.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 10.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 10.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 11.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 10.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 10.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 15 30 1 0 0 0 0 30 31 1 0 0 0 0 13 32 1 0 0 0 0 7 32 1 0 0 0 0 32 33 1 0 0 0 0 5 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 3 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > 759 > NCC1OC(OC2C(N)CC(N)C(OC3OC(Cn4cc(CN)nn4)C(O)C(N)C3O)C2O)C(O)C(O)C1O > 564.60 > -7.31 > 17 > 11 > 4 > 8 $$$$ Mrv2206 07082205062D 38 41 0 0 0 0 999 V2000 -2.9646 -2.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 -5.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -6.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -7.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 -7.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 -6.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8141 -5.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 -5.8836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 -5.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 -5.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 -4.7212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4551 -6.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2756 -6.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6111 -6.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1262 -7.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4618 -8.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9768 -9.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1564 -8.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2823 -8.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6178 -9.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7672 -7.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4316 -7.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9165 -6.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 -6.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 -7.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 -7.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 -8.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -7.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 -8.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -7.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -7.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 -5.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 -4.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 17 29 1 0 0 0 0 11 29 1 0 0 0 0 29 30 1 0 0 0 0 9 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 5 37 4 0 0 0 0 37 38 4 0 0 0 0 3 38 4 0 0 0 0 M END > 779 > NCC1OC(OC2C(N)CC(N)C(OC3OC(Cn4cc(CN)nn4)C(O)C(N)C3O)C2O)C(N)CC1O > 547.61 > -6.73 > 16 > 10 > 4 > 8 $$$$ Mrv2206 07082205062D 10 9 0 0 0 0 999 V2000 1.0461 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 780 > NCCCCC(N)C(O)=O > 146.19 > -3.21 > 4 > 3 > 0 > 5 $$$$ Mrv2206 07082205062D 10 9 0 0 0 0 999 V2000 1.0461 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 781 > NCCOCC(N)C(O)=O > 148.16 > -4.28 > 5 > 3 > 0 > 5 $$$$ Mrv2206 07082205062D 13 12 0 0 0 0 999 V2000 -0.3829 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 782 > NC(CCCCN=C(N)N)C(O)=O > 188.23 > -2.81 > 6 > 4 > 0 > 6 $$$$ Mrv2206 07082205062D 13 12 0 0 0 0 999 V2000 -0.3829 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 4 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 783 > CC(N)=NCCCCC(N)C(O)=O > 187.24 > -2.53 > 5 > 3 > 0 > 6 $$$$ Mrv2206 07082205062D 10 9 0 0 0 0 999 V2000 1.0461 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 784 > NCCSCC(N)C(O)=O > 164.22 > -3.81 > 4 > 3 > 0 > 5 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 9.9159 -1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9159 -0.9694 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 9.2014 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4869 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 0.2681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0580 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3435 -0.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0580 -1.7944 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.6304 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3448 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0985 -0.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6505 -1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4710 -1.1607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8835 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6905 -0.6177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7767 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4442 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1978 -1.5876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3579 -2.7436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6043 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9368 -2.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0231 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2380 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5736 -2.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4311 -1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8180 -2.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 17 23 4 0 0 0 0 14 23 4 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 2 2 1 9 -1 M END > 785 > C[S+](CCC(N)C([O-])=O)CC1OC(C(O)C1O)n1cnc2c(N)ncnc12 > 398.44 > -5.32 > 10 > 4 > 3 > 7 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 -3.3680 5.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 5.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 6.3465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 6.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 5.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 5.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 4.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 4.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 3.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 4.4059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 4.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 4.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 4.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0511 5.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 4.5972 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 5.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 4.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 5.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 5.8347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6235 4.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 5.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6235 3.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 3.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 3.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 3.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 2.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 11 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 786 > NC(CCSCC1OC(C(O)C1O)n1cnc2c(N)ncnc12)C(O)=O > 384.41 > -4.03 > 10 > 5 > 3 > 7 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 9.9159 -1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9159 -0.9694 0.0000 Se 0 3 0 0 0 0 0 0 0 0 0 0 9.2014 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4869 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 0.2681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0580 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3435 -0.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0580 -1.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6304 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3448 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0985 -0.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6505 -1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4710 -1.1607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8835 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6905 -0.6177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7767 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4442 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1978 -1.5876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3579 -2.7436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6043 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9368 -2.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0231 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2380 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5736 -2.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4311 -1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8180 -2.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 17 23 4 0 0 0 0 14 23 4 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 1 2 1 M END > 787 > C[Se+](CCC(N)C(O)=O)CC1OC(C(O)C1O)n1cnc2c(N)ncnc12 > 446.36 > -5.07 > 11 > 5 > 3 > 7 $$$$ Mrv2206 07082205062D 42 48 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 14 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 35 40 1 0 0 0 0 40 41 2 0 0 0 0 31 41 1 0 0 0 0 10 42 2 0 0 0 0 2 42 1 0 0 0 0 M CHG 2 2 1 33 1 M END > 788 > C[n+]1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc2c[n+](C)c3ccccc3c2)cc2ccccc12 > 550.62 > -3.04 > 4 > 2 > 7 > 4 $$$$ Mrv2206 07082205062D 42 48 0 0 0 0 999 V2000 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -4.9500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.5749 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 2 0 0 0 0 12 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 33 39 2 0 0 0 0 29 39 1 0 0 0 0 8 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 2 42 1 0 0 0 0 6 42 1 0 0 0 0 M CHG 2 2 1 37 1 M END > 789 > C[n+]1cccc2cc(NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)Nc3ccc4[n+](C)cccc4c3)ccc12 > 550.62 > -3.04 > 4 > 2 > 7 > 4 $$$$ Mrv2206 07082205062D 44 52 0 0 0 0 999 V2000 -2.6627 -3.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 -3.1084 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0446 -2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -1.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -2.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -2.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.0494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 -2.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 -3.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 -2.4494 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9006 -2.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 -1.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 -1.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 1.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 3.1084 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6494 3.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 2.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4413 2.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 2.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 2.4208 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8550 2.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 1.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 8 23 4 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 20 30 4 0 0 0 0 24 30 4 0 0 0 0 18 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 34 36 4 0 0 0 0 36 37 4 0 0 0 0 31 37 4 0 0 0 0 16 37 1 0 0 0 0 14 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 1 0 0 0 0 41 43 4 0 0 0 0 43 44 4 0 0 0 0 12 44 4 0 0 0 0 38 44 4 0 0 0 0 M CHG 4 2 1 27 1 34 1 41 1 M STY 2 1 DAT 2 DAT M SAL 1 1 13 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 21 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 791 > C[n+]1ccc2c3nc(nc4[nH]c(nc5nc(nc6[nH]c(n3)c3c[n+](C)ccc63)c3c[n+](C)ccc53)c3c[n+](C)ccc43)c2c1 > 578.64 > -14.16 > 6 > 2 > 9 > 0 $$$$ Mrv2206 07082205062D 45 52 0 0 0 0 999 V2000 -2.6654 -3.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4589 -3.1039 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0473 -2.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 -1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -2.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -2.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -1.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 -0.8811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 -0.0426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 0.8752 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.7266 1.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 2.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 0.8613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 0.0225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -0.8663 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.7079 -1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -2.0448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -2.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 -2.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 -2.4448 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8979 -2.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 1.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 2.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 3.1130 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6467 3.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 2.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 2.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 2.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 2.4253 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8577 2.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 1.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 0.0000 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 8 23 4 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 20 30 4 0 0 0 0 24 30 4 0 0 0 0 18 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 34 36 4 0 0 0 0 36 37 4 0 0 0 0 31 37 4 0 0 0 0 16 37 1 0 0 0 0 14 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 1 0 0 0 0 41 43 4 0 0 0 0 43 44 4 0 0 0 0 12 44 4 0 0 0 0 38 44 4 0 0 0 0 M CHG 7 2 1 13 -1 21 -1 27 1 34 1 41 1 45 2 M END > 792 > [Zn++].C[n+]1ccc2c3nc(nc4[n-]c(nc5nc(nc6[n-]c(n3)c3c[n+](C)ccc63)c3c[n+](C)ccc53)c3c[n+](C)ccc43)c2c1 > 642.01 > -14.16 > 8 > 0 > 9 > 0 $$$$ Mrv2206 07082205062D 45 56 0 0 0 0 999 V2000 -3.6706 -1.4726 0.0000 C 0 0 0 0 0 0 0 0 0 43 0 0 -2.9586 -1.8893 0.0000 N 0 3 0 0 0 0 0 0 0 7 0 0 -2.2417 -1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0 -1.5297 -1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0 -1.5346 -2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0 -2.2515 -3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0 -2.9635 -2.7143 0.0000 C 0 0 0 0 0 0 0 0 0 9 0 0 -0.7078 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0 -0.4849 -3.7466 0.0000 N 0 0 0 0 0 0 0 0 0 10 0 0 0.2798 -3.9790 0.0000 C 0 0 0 0 0 0 0 0 0 33 0 0 0.9450 -3.5274 0.0000 N 0 0 0 0 0 0 0 0 0 31 0 0 1.6461 -3.9871 0.0000 C 0 0 0 0 0 0 0 0 0 32 0 0 2.4135 -3.7638 0.0000 N 0 0 0 0 0 0 0 0 0 30 0 0 2.6460 -2.9579 0.0000 C 0 0 0 0 0 0 0 0 0 25 0 0 3.4756 -2.7143 0.0000 C 0 0 0 0 0 0 0 0 0 24 0 0 4.1876 -3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 28 0 0 4.9045 -2.7228 0.0000 N 0 3 0 0 0 0 0 0 0 29 0 0 5.6165 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 41 0 0 4.9094 -1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 27 0 0 4.1974 -1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 26 0 0 3.4805 -1.8893 0.0000 C 0 0 0 0 0 0 0 0 0 22 0 0 2.6745 -1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 21 0 0 2.4512 -0.8864 0.0000 N 0 0 0 0 0 0 0 0 0 20 0 0 1.6661 -0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 14 0 0 1.4015 0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 12 0 0 0.5766 0.1392 0.0000 C 0 0 0 0 0 0 0 0 0 11 0 0 0.1683 0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 16 0 0 0.5851 1.5681 0.0000 C 0 0 0 0 0 0 0 0 0 17 0 0 1.4101 1.5632 0.0000 N 0 3 0 0 0 0 0 0 0 19 0 0 1.8268 2.2752 0.0000 C 0 0 0 0 0 0 0 0 0 44 0 0 1.8183 0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 18 0 0 0.3206 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 13 0 0 0.9803 -1.0640 0.0000 N 0 0 0 0 0 0 0 0 0 15 0 0 0.9677 -2.3113 0.0000 Zn 0 2 0 0 0 0 0 0 0 45 0 0 -0.2486 -2.3195 0.0000 N 0 0 0 0 0 0 0 0 0 4 0 0 -0.7207 -1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0 -0.4885 -0.8689 0.0000 N 0 0 0 0 0 0 0 0 0 40 0 0 2.1943 -2.3341 0.0000 N 0 0 0 0 0 0 0 0 0 23 0 0 1.3514 -4.8134 0.0000 C 0 0 0 0 0 0 0 0 0 34 0 0 0.5264 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 35 0 0 0.1098 -5.5206 0.0000 C 0 0 0 0 0 0 0 0 0 38 0 0 0.5181 -6.2375 0.0000 N 0 3 0 0 0 0 0 0 0 39 0 0 0.1014 -6.9495 0.0000 C 0 0 0 0 0 0 0 0 0 42 0 0 1.3431 -6.2423 0.0000 C 0 0 0 0 0 0 0 0 0 37 0 0 1.7597 -5.5303 0.0000 C 0 0 0 0 0 0 0 0 0 36 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 32 33 2 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 11 34 1 0 0 0 0 34 35 1 0 0 0 0 8 35 1 0 0 0 0 35 36 1 0 0 0 0 4 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 34 38 1 0 0 0 0 14 38 1 0 0 0 0 22 38 1 0 0 0 0 12 39 1 0 0 0 0 39 40 2 0 0 0 0 10 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 39 45 1 0 0 0 0 M CHG 5 2 1 17 1 29 1 34 2 42 1 M RAD 2 11 2 33 2 M END > 793 > [CH3:44][n+:19]1[cH:17][cH:16][c:11]2[C:13]3=[N:15]4[C:14](=[N:20][c:21]5[n:23]6[c:25]([N:30]=[C:32]7[c:34]8[cH:36][cH:37][n+:39]([CH3:42])[cH:38][c:35]8[C:33]8=[N:31]7[Zn++:45]46[n:4]4[c:5](=[N:10]8)[c:3]6[cH:8][cH:9][n+:7]([CH3:43])[cH:6][c:1]6[c:2]4=[N:40]3)[c:24]3[cH:28][n+:29]([CH3:41])[cH:27][cH:26][c:22]53)[c:12]2[cH:18]1 > 642.00 > 0 > 0 > 12 > 0 $$$$ Mrv2206 07082205062D 44 52 0 0 0 0 999 V2000 -3.8396 -2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 -2.5302 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8380 -1.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -2.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -2.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 -3.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.0494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 1.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 2.5302 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8263 2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 3.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 2.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4413 2.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 3.0069 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7007 3.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 -2.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 -2.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -3.0652 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7174 -3.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -2.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 14 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 8 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 2 0 0 0 0 25 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 31 37 1 0 0 0 0 12 38 1 0 0 0 0 38 39 2 0 0 0 0 10 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 38 44 1 0 0 0 0 M CHG 4 2 1 17 1 34 1 41 1 M END > 795 > C[n+]1ccc2c3nc(nc4[nH]c(nc5nc(nc6[nH]c(n3)c3c[n+](C)ccc63)c3c[n+](C)ccc53)c3c[n+](C)ccc43)c2c1 > 578.64 > -14.16 > 6 > 2 > 9 > 0 $$$$ Mrv2206 07082205062D 53 58 0 0 0 0 999 V2000 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 19 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 17 35 1 0 0 0 0 35 36 1 0 0 0 0 12 37 4 0 0 0 0 37 38 4 0 0 0 0 9 38 4 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 8 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 45 49 4 0 0 0 0 49 50 4 0 0 0 0 42 50 1 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 7 52 4 0 0 0 0 52 53 4 0 0 0 0 4 53 4 0 0 0 0 M CHG 1 46 1 M END > 797 > CN(C)c1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCC3OC(OC4C(N)CC(N)C(O)C4O)C(N)C(O)C3O)c3ccc(cc3oc2c1)=[N+](C)C > 735.81 > -5.16 > 14 > 9 > 6 > 7 $$$$ Mrv2206 07082205062D 64 70 0 0 0 0 999 V2000 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 29 38 1 0 0 0 0 38 39 1 0 0 0 0 27 40 1 0 0 0 0 21 40 1 0 0 0 0 40 41 1 0 0 0 0 19 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 17 46 1 0 0 0 0 46 47 1 0 0 0 0 12 48 4 0 0 0 0 48 49 4 0 0 0 0 9 49 4 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 8 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 56 60 4 0 0 0 0 60 61 4 0 0 0 0 53 61 1 0 0 0 0 61 62 4 0 0 0 0 62 63 4 0 0 0 0 7 63 4 0 0 0 0 63 64 4 0 0 0 0 4 64 4 0 0 0 0 M CHG 1 57 1 M END > 798 > CN(C)c1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCC3OC(OC4C(N)CC(N)C(OC5OC(CO)C(O)C(N)C5O)C4O)C(O)C(O)C3O)c3ccc(cc3oc2c1)=[N+](C)C > 897.96 > -7.04 > 19 > 12 > 7 > 10 $$$$ Mrv2206 07082205062D 64 70 0 0 0 0 999 V2000 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 42 51 1 0 0 0 0 51 52 1 0 0 0 0 40 53 1 0 0 0 0 34 53 1 0 0 0 0 53 54 1 0 0 0 0 32 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 30 59 1 0 0 0 0 59 60 1 0 0 0 0 12 61 2 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 8 64 2 0 0 0 0 4 64 1 0 0 0 0 M CHG 1 61 1 M END > 799 > CN(C)c1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCC3OC(OC4C(N)CC(N)C(OC5OC(CO)C(O)C(N)C5O)C4O)C(O)C(O)C3O)c3ccc(cc3oc2c1)=[N+](C)C > 897.96 > -7.04 > 19 > 12 > 7 > 10 $$$$ Mrv2206 07082205062D 53 58 0 0 0 0 999 V2000 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 32 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 30 48 1 0 0 0 0 48 49 1 0 0 0 0 12 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 8 53 2 0 0 0 0 4 53 1 0 0 0 0 M CHG 1 50 1 M END > 819 > CN(C)c1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCC3OC(OC4C(N)CC(N)C(O)C4O)C(N)C(O)C3O)c3ccc(cc3oc2c1)=[N+](C)C > 735.81 > -5.16 > 14 > 9 > 6 > 7 $$$$ Mrv2206 07082205062D 76 81 0 0 1 0 999 V2000 8.3170 -14.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 -13.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8493 -13.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 -12.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3816 -11.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 -11.0771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9139 -10.5370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1343 -10.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 -11.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 -10.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7311 -10.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5752 -11.3472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -11.6172 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -12.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -12.6974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7043 -13.5075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -13.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -13.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -14.5877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3326 -15.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -15.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 -15.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 -14.9378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -14.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 -13.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 -14.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -15.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -16.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 -15.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -16.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 -15.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 -14.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8356 -14.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -14.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2365 -12.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -11.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -12.4273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 -11.8873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9893 -11.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -10.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -9.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -9.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -8.3767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -12.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -12.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 -11.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 -11.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -11.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 -11.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 -11.0771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6666 -9.4569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4461 -9.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0698 -9.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 -8.3767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0383 -7.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4369 -7.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2470 -7.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3491 -8.0266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0714 -8.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0873 -9.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7778 -7.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7618 -7.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4682 -6.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1905 -7.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9701 -6.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4678 -7.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9958 -8.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2064 -7.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5001 -8.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 -10.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 -9.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 -11.3472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7202 -11.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3439 -11.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1234 -11.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7471 -11.8873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 17 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 26 34 1 0 0 0 0 15 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 38 37 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 10 51 1 1 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 54 52 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 54 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 64 68 1 0 0 0 0 68 69 2 0 0 0 0 61 69 1 0 0 0 0 6 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 M END > 839 > NCCCC[C@@H](NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@H]1CCCN1C(=O)c1ccc2OCOc2c1)C(=O)N[C@H](CCCCN)C(=O)NCCCN)NC(=O)[C@H]1CCCN1C(=O)c1ccc2OCOc2c1)C(=O)NCCCN > 1,099.33 > -3.62 > 16 > 10 > 6 > 31 $$$$ Mrv2206 07082205062D 82 87 0 0 1 0 999 V2000 12.7099 7.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3890 6.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5703 6.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0726 7.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2540 7.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9330 6.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1144 6.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6166 7.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9376 7.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7562 7.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4307 5.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2494 6.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7471 5.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4262 4.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5658 5.4547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9644 6.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7745 6.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8766 5.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1296 4.8524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9736 4.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5973 3.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1941 3.7722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0382 2.9621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2586 2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1027 1.8819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3232 1.6119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1673 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3877 0.5317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2318 -0.2784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4522 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8286 -0.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2963 -1.3586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8601 -1.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4615 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6513 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5493 -1.7087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 -1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 -0.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 -1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1365 -2.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8588 -2.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8748 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4302 -2.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -2.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 -3.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -2.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -1.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 -1.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6919 -1.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 -1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7641 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9200 1.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9845 0.8017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3609 1.3418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5168 2.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8931 2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0491 3.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4254 4.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 4.8524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4254 0.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 1.6119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 1.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 1.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 1.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 2.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6618 2.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5059 1.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4414 2.6920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0650 2.1520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9091 1.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5327 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3768 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0005 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8446 -1.3586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8446 2.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0005 3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4682 1.8819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2478 2.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8714 1.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6510 1.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2746 1.3418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 15 1 0 0 0 0 19 20 1 6 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 6 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 32 30 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 44 49 1 0 0 0 0 49 50 2 0 0 0 0 39 50 1 0 0 0 0 28 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 54 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 23 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 70 69 1 1 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 70 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 M END > 845 > CCc1nc2ccccc2cc1C(=O)N1CCC[C@@H]1C(=O)N[C@H](CSSC[C@H](NC(=O)[C@H]1CCCN1C(=O)c1cc2ccccc2nc1CC)C(=O)N[C@H](CCCCN)C(=O)NCCCN)C(=O)N[C@H](CCCCN)C(=O)NCCCN > 1,169.52 > -0.79 > 14 > 10 > 6 > 33 $$$$ Mrv2206 07082205062D 83 87 0 0 1 0 999 V2000 12.4423 9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1213 8.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3027 8.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8050 8.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9863 8.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6654 7.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 7.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3490 8.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6699 9.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4886 9.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1631 7.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9817 7.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4795 6.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1585 6.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2981 6.8728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6967 7.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5069 7.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6089 6.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8619 6.2705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7060 5.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3296 4.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9264 5.1903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7705 4.3802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9910 4.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8351 3.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0555 3.0300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8996 2.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 1.9498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9641 1.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1846 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5609 1.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0287 0.0595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6523 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4319 -0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5878 0.5996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0555 -0.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 -0.2106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0932 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7169 -1.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3137 -1.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 -2.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 -2.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 -3.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -2.3709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 -1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -2.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5073 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4964 2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7169 2.2198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0932 2.7599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2491 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 4.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 4.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 5.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3137 6.2705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3137 2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 1.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 3.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 2.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5073 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 3.5700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3942 3.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2383 3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1737 4.1101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7974 3.5700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6414 2.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2651 2.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1092 1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7328 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5769 0.0595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5769 3.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7328 4.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2005 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9801 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6037 3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3833 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0069 2.7599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 15 1 0 0 0 0 19 20 1 6 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 6 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 32 30 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 6 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 45 50 1 0 0 0 0 50 51 2 0 0 0 0 40 51 1 0 0 0 0 28 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 55 54 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 55 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 23 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 71 70 1 1 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 71 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 M END > 851 > CCc1nc2ccccc2cc1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@H]1CCCN1C(=O)c1cc2ccccc2nc1CC)C(=O)N[C@H](CCCCN)C(=O)NCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCN > 1,186.51 > -2.51 > 15 > 12 > 5 > 36 $$$$ Mrv2206 07082205062D 79 84 0 0 1 0 999 V2000 4.1723 11.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 10.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 10.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 11.4634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 11.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 10.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 10.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 11.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 11.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 12.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 9.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 10.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2095 9.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 8.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 9.4896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 10.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 10.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 9.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 8.8873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4360 8.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 7.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 7.8071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 6.9969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7210 6.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 5.9168 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 5.6467 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 4.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 4.5665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6941 3.7564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 3.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 4.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 2.6762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3224 2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 2.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 2.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 3.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 2.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 1.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1071 1.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 2.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 2.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 5.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 5.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 4.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 5.3767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0209 6.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 6.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 7.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 8.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 8.8873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 5.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 4.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 5.6467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3595 5.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 5.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7627 5.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3864 6.1868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 6.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 5.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 6.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 6.1868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3714 5.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9951 4.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8392 4.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4628 3.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 2.6762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 6.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4628 7.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9305 5.9168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 6.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 5.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1133 5.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7369 5.3767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 15 1 0 0 0 0 19 20 1 6 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 6 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 32 30 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 42 46 1 0 0 0 0 46 47 2 0 0 0 0 39 47 1 0 0 0 0 28 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 51 50 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 51 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 23 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 67 66 1 1 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 67 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 M END > 857 > CCc1nc2ccccc2cc1C(=O)N1CCC[C@@H]1C(=O)N[C@H](CSSC[C@H](NC(=O)[C@H]1CCCN1C(=O)c1ccc2OCOc2c1)C(=O)N[C@H](CCCCN)C(=O)NCCCN)C(=O)N[C@H](CCCCN)C(=O)NCCCN > 1,134.43 > -2.20 > 15 > 10 > 6 > 32 $$$$ Mrv2206 07082205062D 86 93 0 0 1 0 999 V2000 -3.6680 -4.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 -5.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -6.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 -6.8209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 -7.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -7.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 -8.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -9.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 -9.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 -8.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -5.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -5.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 -4.3264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5077 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 -5.2618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 -5.4177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -6.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 -6.3532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1928 -5.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -4.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -3.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 -2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 -2.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 -3.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -2.9232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 -3.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 -7.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 -7.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -7.2887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -6.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 -7.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -7.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 -8.0357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6843 -8.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -8.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -9.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -10.1867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8871 -10.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -10.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 -11.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -12.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 -12.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -11.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -10.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 -10.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -10.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -11.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1657 -12.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 -13.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -13.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -14.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -2.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -3.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -3.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7226 -3.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 -2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -2.6438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3494 -1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 -1.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -1.9056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1259 -1.1833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5521 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -1.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.4451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 1.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 21 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 43 42 1 0 0 0 0 43 39 1 0 0 0 0 43 44 1 1 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 47 46 1 6 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 49 54 1 0 0 0 0 47 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 16 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 68 67 1 0 0 0 0 68 64 1 0 0 0 0 68 69 1 1 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 72 71 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 74 79 1 0 0 0 0 72 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 M END > 863 > CCc1nc2ccccc2cc1C(=O)N[C@@H](CSSC[C@H](NC(=O)c1cc2ccccc2nc1CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN > 1,207.52 > 3.02 > 12 > 8 > 8 > 29 $$$$ Mrv2206 07082205062D 25 29 0 0 0 0 999 V2000 -2.0514 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 -3.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 -2.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 -3.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 -3.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -3.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 -3.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 -3.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 -3.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 -4.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -4.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 -5.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 -5.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -4.7037 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8466 -4.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -4.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 -4.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -4.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 -4.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -3.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 -2.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 -2.6158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 8 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 6 19 4 0 0 0 0 19 20 4 0 0 0 0 3 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 11 25 1 0 0 0 0 M CHG 1 17 1 M END > 865 > COc1ccc2cc3c4cc5OCOc5cc4cc[n+]3cc2c1OC > 334.35 > 0.48 > 4 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 24 28 0 0 0 0 999 V2000 6.9946 0.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1741 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6892 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 0.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 0.7537 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3196 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 1.9912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 1.8336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 2.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 1.8336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 2.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 0.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 18 24 1 0 0 0 0 M CHG 1 10 1 M END > 866 > CN1C2=Nc3n(C)c4ccccc4[n+]3CN2c2ccccc12 > 290.35 > -1.37 > 3 > 0 > 5 > 0 $$$$ Mrv2206 07082205062D 24 28 0 0 0 0 999 V2000 -5.5001 -0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 -1.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 -2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0387 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 -1.8156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -1.8156 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4896 -2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 -2.8955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6306 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -1.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 -0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 -2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -3.0531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 -2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 -2.8955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 14 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 9 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 1 0 0 0 0 M CHG 1 11 1 M END > 867 > COc1ccc2N3C[n+]4c(N=C3Sc2c1)sc1cc(OC)ccc41 > 356.44 > 0.13 > 4 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 22 26 0 0 0 0 999 V2000 1.2800 2.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 1.8336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 1.9912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 1.8336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 2.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1741 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6892 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 0.7537 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0340 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 0.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 5 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 2 22 1 0 0 0 0 M CHG 1 14 1 M END > 868 > CN1C2=Nc3n(C)c4ccccc4[n+]3CN2c2ccccc12 > 290.35 > -1.37 > 3 > 0 > 5 > 0 $$$$ Mrv2206 07082205062D 19 22 0 0 0 0 999 V2000 3.4623 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 0.9577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 -0.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 11 19 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 13 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 869 > Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12 > 246.31 > 3.89 > 1 > 1 > 4 > 0 $$$$ Mrv2206 07082205062D 25 29 0 0 0 0 999 V2000 8.2305 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8289 1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0040 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6024 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 0.1193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3324 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9823 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8072 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 2.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 9 25 1 0 0 0 0 M CHG 1 13 1 M END > 870 > COc1ccc2cc3c4cc5OCOc5cc4cc[n+]3cc2c1OC > 334.35 > 0.48 > 4 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 22 26 0 0 0 0 999 V2000 1.2800 2.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 1.8336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 1.9912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 0.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6892 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1741 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 1.8336 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7881 2.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 0.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 5 13 4 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 2 22 1 0 0 0 0 M CHG 1 13 1 M END > 871 > CN1C2=Nc3n(CN2c2ccccc12)c1ccccc1[n+]3C > 290.35 > -1.37 > 3 > 0 > 5 > 0 $$$$ Mrv2206 07082205062D 24 28 0 0 0 0 999 V2000 2.8267 -0.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -1.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1321 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -0.0533 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2721 0.1043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9866 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7712 -0.0533 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2561 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0766 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4122 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2326 -1.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7176 -0.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9272 -2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1068 -2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7712 -1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9866 -1.1332 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2721 -1.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -1.1332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 14 21 4 0 0 0 0 21 22 4 0 0 0 0 12 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 10 24 1 0 0 0 0 6 24 1 0 0 0 0 M CHG 1 22 1 M END > 872 > COc1ccc2N3C[n+]4c(N=C3Sc2c1)sc1cc(OC)ccc41 > 356.44 > 0.13 > 4 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 25 29 0 0 0 0 999 V2000 8.2522 2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8289 1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0040 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9823 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5589 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6024 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 0.1193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3324 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 2.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 13 25 1 0 0 0 0 M CHG 1 17 1 M END > 873 > COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 336.37 > -1.28 > 4 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 -1.8903 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -2.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -3.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -1.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 -2.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -3.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 -4.3914 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0802 -4.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -5.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -3.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 -4.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 4 0 0 0 0 16 17 4 0 0 0 0 8 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 7 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 5 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 3 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 1 20 1 M END > 877 > COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC > 364.42 > 0.21 > 4 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 -1.8903 -4.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -3.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -4.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -3.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 -2.2086 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3502 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -1.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -1.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 -2.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6709 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 13 26 1 0 0 0 0 M CHG 1 16 1 M END > 880 > COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC > 352.41 > -1.22 > 4 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 31 33 0 0 1 0 999 V2000 -5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 13 11 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 9 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 23 30 1 0 0 0 0 30 31 2 0 0 0 0 4 31 1 0 0 0 0 M END > 883 > Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O)c2cc1C > 456.35 > -1.20 > 11 > 6 > 3 > 7 $$$$ Mrv2206 07082205062D 27 29 0 0 1 0 999 V2000 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 6 0 0 0 13 11 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 4 27 1 0 0 0 0 M END > 884 > Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@@H](O)[C@H](O)CO)c2cc1C > 376.37 > -0.92 > 9 > 5 > 3 > 5 $$$$ Mrv2206 07082205062D 29 31 0 0 1 0 999 V2000 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 24 22 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 885 > CN(C)c1cc2n(C[C@H](O)[C@@H](O)[C@H](O)CO)c3nc(=O)[nH]c(=O)c3nc2cc1C > 405.41 > -1.42 > 10 > 5 > 3 > 6 $$$$ Mrv2206 07082205062D 40 44 0 0 0 0 999 V2000 -5.1221 -3.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 -3.1373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0686 -3.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 -2.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 -2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 -1.8025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 -1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 -2.0776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 5.2308 -1.8076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 -3.2287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 -4.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8718 -3.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0433 -2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 -1.9230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 -1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6565 -1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 26 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 22 36 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 37 38 2 0 0 0 0 16 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 14 40 1 0 0 0 0 M CHG 1 17 1 M RAD 4 2 2 6 2 28 2 33 2 M END > 886 > C[N]1(C)CC[N](C)(C)[Pt]1(Cl)CCNc1ccc2cc3ccc(NCC[Pt]4(Cl)[N](C)(C)CC[N]4(C)C)cc3[nH+]c2c1 > 957.84 > 0 > 0 > 5 > 8 $$$$ Mrv2206 07082205062D 25 30 0 0 0 0 999 V2000 8.1844 -3.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6894 -2.5147 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8703 -2.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3754 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 -0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2045 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6995 -1.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5186 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8427 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6618 -0.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1567 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9758 -0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4708 -1.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1467 -2.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3276 -2.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8326 -1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 -1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7680 -2.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4762 -2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2925 -1.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -1.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 -2.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 -2.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 10 19 4 0 0 0 0 2 19 4 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 5 25 1 0 0 0 0 M CHG 1 2 1 M END > 887 > C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12 > 332.33 > -0.94 > 4 > 0 > 6 > 0 $$$$ Mrv2206 07082205062D 16 18 0 0 0 0 999 V2000 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 M END > 888 > Nc1ccc2cc3ccc(N)cc3nc2c1 > 209.25 > 1.85 > 3 > 2 > 3 > 0 $$$$ Mrv2206 07082205062D 16 18 0 0 0 0 999 V2000 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 5 15 4 0 0 0 0 15 16 4 0 0 0 0 2 16 4 0 0 0 0 M END > 889 > Nc1ccc2cc3ccc(N)cc3nc2c1 > 209.25 > 1.85 > 3 > 2 > 3 > 0 $$$$ Mrv2206 07082205062D 33 35 0 0 0 0 999 V2000 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 890 > CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O > 475.59 > -3.53 > 12 > 8 > 3 > 8 $$$$ Mrv2206 07082205062D 109117 0 0 0 0 999 V2000 -2.5021 5.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 4.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 5.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 4.6440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 5.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 3.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 3.2184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 2.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 1.9951 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -1.5095 1.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 0.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 -0.7461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 -0.9466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 -0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 -0.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -1.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 -0.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 -2.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 -2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -3.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -3.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 -4.7279 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -4.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 -4.5771 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0675 -5.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 -6.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -5.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -5.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -5.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 -6.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -7.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 -8.0161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 -8.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -9.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 -9.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 -10.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 -10.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 -10.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -9.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -9.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -8.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 -8.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 -6.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 -7.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 2.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 1.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 3.1227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 3.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 3.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 3.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5352 3.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2197 4.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 4.8707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9608 3.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0799 2.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 2.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 1.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 1.1277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0112 1.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 2.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 2.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9546 1.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 0.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 1.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 3.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 3.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 4.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 5.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 6.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 6.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 5.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 5.4553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 4.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 5.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 6.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 6.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 7.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 6.6965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 7.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5834 -2.0361 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 8.2508 -1.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2508 -0.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0355 -0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2904 0.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8055 0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2904 1.6483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0750 1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7895 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7895 2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5040 1.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5040 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7895 0.1559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0750 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5204 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3454 -1.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0355 -1.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2904 -2.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -12.4675 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 4 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 1 0 0 0 0 46 48 4 0 0 0 0 48 49 1 0 0 0 0 48 50 4 0 0 0 0 50 51 4 0 0 0 0 44 51 4 0 0 0 0 41 51 4 0 0 0 0 40 52 1 0 0 0 0 35 52 1 0 0 0 0 52 53 1 0 0 0 0 14 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 2 0 0 0 0 2 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 58 64 1 0 0 0 0 54 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 9 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 70 76 1 0 0 0 0 7 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 5 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 2 0 0 0 0 79 85 1 0 0 0 0 3 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 4 0 0 0 0 96 97 4 0 0 0 0 97 98 4 0 0 0 0 98 99 4 0 0 0 0 99100 1 0 0 0 0 99101 4 0 0 0 0 101102 4 0 0 0 0 102103 4 0 0 0 0 103104 4 0 0 0 0 98104 4 0 0 0 0 95104 4 0 0 0 0 94105 1 0 0 0 0 105106 1 0 0 0 0 105107 1 0 0 0 0 92107 1 0 0 0 0 107108 1 0 0 0 0 M CHG 3 13 -1 33 -1 91 -1 M END > 891 > [Co].[CH2-]C1OC(C(O)C1O)n1cnc2c(N)ncnc12.CC(CNC(=O)CCC1(C)C(CC(N)=O)C2[N-]C1=C(C)C1=NC(=CC3=NC(=C(C)C4=NC2(C)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C1CCC(N)=O)OP([O-])(=O)OC1C(CO)OC(C1O)n1cnc2cc(C)c(C)cc12 > 1,579.61 > -2.69 > 17 > 9 > 11 > 27 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 12 18 4 0 0 0 0 18 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 17 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 892 > Oc1c2CCCCc2[nH]c(=O)c1C(=O)NCCN1CCCCC1 > 319.40 > -0.66 > 4 > 3 > 3 > 4 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 10 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 1 21 1 0 0 0 0 M END > 893 > C(CNCC1OCCC2CCCCC12)CN1CCCCC1 > 294.48 > 2.68 > 3 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 20 21 0 0 0 0 999 V2000 0.5576 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 -1.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 -1.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 -2.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 -3.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 -3.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 -4.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -4.7171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -5.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 -6.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -6.2972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 -7.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 -5.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 -4.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -4.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 -4.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -3.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -3.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 -3.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -2.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 4 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 6 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 4 0 0 0 0 3 20 4 0 0 0 0 M END > 894 > COc1ccc(CN2CCCCN(C)C=C2)c(OC)c1 > 276.38 > 2.10 > 4 > 0 > 2 > 4 $$$$ Mrv2206 07082205062D 43 50 0 0 0 0 999 V2000 5.6201 -9.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1602 -10.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9703 -10.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2404 -9.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7003 -8.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 -8.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9703 -7.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7805 -7.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3206 -8.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1307 -8.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4007 -7.4607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2109 -7.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4809 -6.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2910 -6.3693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5611 -5.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3712 -5.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6413 -4.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4514 -4.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9915 -5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7214 -5.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2615 -6.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0717 -6.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3417 -5.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8016 -4.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0717 -4.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5316 -3.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7214 -3.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1814 -3.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4514 -2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2615 -2.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5316 -1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3417 -1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8818 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6118 -2.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8016 -2.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6708 -8.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4809 -8.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0210 -9.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7510 -10.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9408 -10.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4007 -9.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5906 -9.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0505 -9.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 18 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 26 35 4 0 0 0 0 10 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 36 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 9 43 4 0 0 0 0 4 43 4 0 0 0 0 M END > 895 > C(CNc1c2ccccc2nc2c1ccc1ccccc21)NCCNc1c2ccccc2nc2c1ccc1ccccc21 > 557.70 > 7.40 > 5 > 3 > 8 > 8 $$$$ Mrv2206 07082205062D 29 29 0 0 0 0 999 V2000 6.4302 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4177 -12.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5927 -10.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 M RAD 1 20 2 M END > 896 > CCCCCCCCCCCCCCCCCCC[N](C)(C)Cc1ccccc1 > 402.73 > 0 > 0 > 1 > 20 $$$$ Mrv2206 07082205062D 37 39 0 0 0 0 999 V2000 -4.3696 -3.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 -4.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 -4.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7287 -3.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 -3.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 -2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 -2.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 -1.7274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -1.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 -0.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -0.7354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -1.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0035 -2.1079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 -1.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 -1.3654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 -2.6350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 -3.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 -3.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7111 -3.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 -3.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -1.0460 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0765 1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 1.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 2.7339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 1.6299 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 33 35 4 0 0 0 0 35 36 1 0 0 0 0 35 37 4 0 0 0 0 30 37 4 0 0 0 0 M END > 897 > CCCCCCCN1C=CSC1NC(NC1SC=CN1CCCCCCC)SCc1ccc(Cl)c(Cl)c1 > 603.77 > 12.57 > 4 > 2 > 3 > 19 $$$$ Mrv2206 07082205062D 29 31 0 0 0 0 999 V2000 0.9920 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -8.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -7.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -8.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1367 -8.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8512 -8.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9374 -7.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7444 -7.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1569 -6.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9819 -6.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3944 -7.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9819 -8.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1569 -8.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 -8.7860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1367 -9.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 -10.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -9.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -10.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -10.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -11.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -12.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -12.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 20 21 4 0 0 0 0 13 21 4 0 0 0 0 12 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 10 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 898 > CN(C)CCCCNCc1cc(ccc1OCCCN)-c1cc2ccccc2s1 > 411.61 > 3.75 > 4 > 2 > 3 > 12 $$$$ Mrv2206 07082205062D 32 34 0 0 0 0 999 V2000 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 3 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 14 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 24 32 4 0 0 0 0 13 32 4 0 0 0 0 2 32 1 0 0 0 0 M END > 899 > OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 > 444.49 > 0.65 > 10 > 8 > 3 > 12 $$$$ Mrv2206 07082205062D 33 35 0 0 0 0 999 V2000 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 20 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > 900 > NC(CCO)CCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 > 458.51 > 0.30 > 10 > 8 > 3 > 12 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 2.5645 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 8 12 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 11 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 902 > COc1nc(N)nc2nc[nH]c12 > 165.16 > -0.05 > 5 > 2 > 2 > 1 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 7 11 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 10 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 903 > Nc1nc(F)nc2nc[nH]c12 > 153.12 > 0.05 > 4 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 10 11 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 6 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 904 > Nc1ncc2[nH]cnc2n1 > 135.13 > -0.49 > 4 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 7 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 905 > Nc1nc(Cl)c2[nH]cnc2n1 > 169.57 > 0.34 > 4 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 365399 0 0 0 0 999 V2000 30.4520 11.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1889 10.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3802 10.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1172 9.5714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3085 9.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7628 10.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0259 10.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9541 9.8638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4085 10.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5998 10.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9924 10.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2737 10.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5235 10.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4458 11.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6956 11.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6179 12.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2903 13.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8677 13.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7900 13.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0398 14.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9620 15.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2119 15.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5395 14.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7893 15.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7115 16.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9614 16.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2427 16.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6353 16.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8140 16.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3360 17.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5147 17.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0948 16.4646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2896 16.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6172 16.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8671 16.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1946 16.0317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2724 15.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6000 14.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8498 15.0757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1774 14.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7721 15.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4445 16.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7893 17.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 17.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2119 17.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9690 17.7935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6793 18.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5006 18.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9786 17.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7982 17.3133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3839 16.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1341 16.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4369 9.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2564 9.5692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6629 8.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3998 8.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4716 9.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0172 8.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7542 7.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2999 7.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0369 6.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8259 8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 9.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3716 8.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1803 8.2047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4434 8.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2521 9.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5151 9.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7260 7.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4630 6.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5347 7.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0804 7.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8173 6.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3630 5.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1000 4.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8891 7.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1521 8.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4347 6.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2434 6.8379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9966 7.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5549 8.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3918 9.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1105 9.4463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.4538 10.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9758 10.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3191 11.6190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.8411 12.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0198 12.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1844 13.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7064 13.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0498 14.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5718 15.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.9151 15.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4371 16.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7804 17.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6017 17.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9451 18.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7538 18.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.8485 19.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5209 19.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4431 20.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1156 20.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1241 21.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.9113 21.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2546 22.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.0760 22.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4193 23.5472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.9413 24.2196 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42.2101 10.1843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.5377 9.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1324 11.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8048 11.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1496 12.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8220 12.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5722 12.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3293 12.9020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.0396 13.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8609 13.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3389 12.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1585 12.4218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.7443 11.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.4944 11.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4748 4.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.6241 2.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3610 1.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4328 2.7376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.6958 3.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5045 3.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7675 4.4647 0.0000 C 0 0 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55.6197 5.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.6915 6.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.5002 6.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.0458 5.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8545 6.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1458 7.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.4088 7.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2175 7.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.8632 8.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.0545 8.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7914 7.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9827 7.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1262 9.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.5805 9.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7718 9.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.8436 10.5910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.2486 9.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.0736 9.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.4935 10.5740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.4787 9.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.2634 11.3012 0.0000 C 0 0 0 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.0898 -4.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.4274 -4.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.5558 -2.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.0778 -1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.2564 -1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.6491 -1.0342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.5078 -1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.7576 -1.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0762 0.2040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.2567 0.2987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 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0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 4 0 0 0 0 94 95 4 0 0 0 0 95 96 4 0 0 0 0 96 97 1 0 0 0 0 97 98 4 0 0 0 0 98 99 4 0 0 0 0 99100 4 0 0 0 0 100101 4 0 0 0 0 101102 1 0 0 0 0 102103 4 0 0 0 0 103104 4 0 0 0 0 104105 4 0 0 0 0 105106 4 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 110112 1 0 0 0 0 112113 1 0 0 0 0 107113 1 0 0 0 0 106114 4 0 0 0 0 114115 4 0 0 0 0 115116 4 0 0 0 0 104116 4 0 0 0 0 116117 4 0 0 0 0 102117 4 0 0 0 0 101118 4 0 0 0 0 118119 4 0 0 0 0 119120 4 0 0 0 0 99120 4 0 0 0 0 120121 4 0 0 0 0 97121 4 0 0 0 0 96122 4 0 0 0 0 122123 4 0 0 0 0 93123 4 0 0 0 0 83124 4 0 0 0 0 124125 4 0 0 0 0 81125 4 0 0 0 0 79126 1 0 0 0 0 126127 2 0 0 0 0 126128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 129133 1 0 0 0 0 133134 2 0 0 0 0 133135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 136140 1 0 0 0 0 140141 2 0 0 0 0 140142 1 0 0 0 0 142143 1 0 0 0 0 143144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 143147 1 0 0 0 0 147148 2 0 0 0 0 147149 1 0 0 0 0 149150 1 0 0 0 0 150151 1 0 0 0 0 151152 2 0 0 0 0 150153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 155156 1 0 0 0 0 156157 1 0 0 0 0 157158 1 0 0 0 0 158159 1 0 0 0 0 159160 1 0 0 0 0 160161 4 0 0 0 0 161162 4 0 0 0 0 162163 4 0 0 0 0 163164 1 0 0 0 0 164165 1 0 0 0 0 165166 1 0 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 168169 2 0 0 0 0 168170 1 0 0 0 0 170171 1 0 0 0 0 171172 1 0 0 0 0 172173 1 0 0 0 0 173174 1 0 0 0 0 174175 4 0 0 0 0 175176 4 0 0 0 0 176177 4 0 0 0 0 177178 1 0 0 0 0 178179 4 0 0 0 0 179180 4 0 0 0 0 180181 4 0 0 0 0 181182 4 0 0 0 0 182183 1 0 0 0 0 183184 4 0 0 0 0 184185 4 0 0 0 0 185186 4 0 0 0 0 186187 4 0 0 0 0 187188 1 0 0 0 0 188189 1 0 0 0 0 189190 1 0 0 0 0 190191 1 0 0 0 0 191192 1 0 0 0 0 191193 1 0 0 0 0 193194 1 0 0 0 0 188194 1 0 0 0 0 187195 4 0 0 0 0 195196 4 0 0 0 0 196197 4 0 0 0 0 185197 4 0 0 0 0 197198 4 0 0 0 0 183198 4 0 0 0 0 182199 4 0 0 0 0 199200 4 0 0 0 0 200201 4 0 0 0 0 180201 4 0 0 0 0 201202 4 0 0 0 0 178202 4 0 0 0 0 177203 4 0 0 0 0 203204 4 0 0 0 0 174204 4 0 0 0 0 163205 4 0 0 0 0 160205 4 0 0 0 0 156206 1 0 0 0 0 206207 2 0 0 0 0 206208 1 0 0 0 0 208209 1 0 0 0 0 209210 1 0 0 0 0 210211 1 0 0 0 0 208212 1 0 0 0 0 212213 1 0 0 0 0 213214 2 0 0 0 0 213215 1 0 0 0 0 215216 1 0 0 0 0 216217 1 0 0 0 0 217218 1 0 0 0 0 215219 1 0 0 0 0 219220 1 0 0 0 0 220221 2 0 0 0 0 220222 1 0 0 0 0 222223 1 0 0 0 0 223224 1 0 0 0 0 224225 1 0 0 0 0 222226 1 0 0 0 0 226227 1 0 0 0 0 227228 2 0 0 0 0 227229 1 0 0 0 0 229230 1 0 0 0 0 230231 1 0 0 0 0 231232 1 0 0 0 0 229233 1 0 0 0 0 233234 1 0 0 0 0 234235 2 0 0 0 0 234236 1 0 0 0 0 236237 1 0 0 0 0 237238 1 0 0 0 0 238239 2 0 0 0 0 238240 1 0 0 0 0 240241 1 0 0 0 0 241242 1 0 0 0 0 242243 1 0 0 0 0 240244 1 0 0 0 0 244245 1 0 0 0 0 245246 2 0 0 0 0 245247 1 0 0 0 0 247248 1 0 0 0 0 248249 1 0 0 0 0 249250 1 0 0 0 0 247251 1 0 0 0 0 251252 1 0 0 0 0 252253 2 0 0 0 0 252254 1 0 0 0 0 254255 1 0 0 0 0 255256 1 0 0 0 0 256257 1 0 0 0 0 254258 1 0 0 0 0 258259 1 0 0 0 0 259260 2 0 0 0 0 259261 1 0 0 0 0 261262 1 0 0 0 0 262263 1 0 0 0 0 263264 1 0 0 0 0 261265 1 0 0 0 0 265266 1 0 0 0 0 266267 2 0 0 0 0 266268 1 0 0 0 0 268269 1 0 0 0 0 269270 1 0 0 0 0 270271 1 0 0 0 0 270272 2 0 0 0 0 268273 1 0 0 0 0 273274 1 0 0 0 0 274275 4 0 0 0 0 275276 4 0 0 0 0 276277 1 0 0 0 0 277278 1 0 0 0 0 278279 1 0 0 0 0 279280 1 0 0 0 0 280281 1 0 0 0 0 281282 2 0 0 0 0 281283 1 0 0 0 0 283284 1 0 0 0 0 284285 1 0 0 0 0 285286 1 0 0 0 0 286287 1 0 0 0 0 287288 4 0 0 0 0 288289 4 0 0 0 0 289290 4 0 0 0 0 290291 1 0 0 0 0 291292 4 0 0 0 0 292293 4 0 0 0 0 293294 4 0 0 0 0 294295 4 0 0 0 0 295296 1 0 0 0 0 296297 4 0 0 0 0 297298 4 0 0 0 0 298299 4 0 0 0 0 299300 4 0 0 0 0 300301 1 0 0 0 0 301302 1 0 0 0 0 302303 1 0 0 0 0 303304 1 0 0 0 0 304305 1 0 0 0 0 304306 1 0 0 0 0 306307 1 0 0 0 0 301307 1 0 0 0 0 300308 4 0 0 0 0 308309 4 0 0 0 0 309310 4 0 0 0 0 298310 4 0 0 0 0 310311 4 0 0 0 0 296311 4 0 0 0 0 295312 4 0 0 0 0 312313 4 0 0 0 0 313314 4 0 0 0 0 293314 4 0 0 0 0 314315 4 0 0 0 0 291315 4 0 0 0 0 290316 4 0 0 0 0 316317 4 0 0 0 0 287317 4 0 0 0 0 276318 4 0 0 0 0 318319 4 0 0 0 0 274319 4 0 0 0 0 236320 1 0 0 0 0 320321 1 0 0 0 0 321322 4 0 0 0 0 322323 4 0 0 0 0 323324 1 0 0 0 0 324325 1 0 0 0 0 325326 1 0 0 0 0 326327 1 0 0 0 0 327328 2 0 0 0 0 327329 1 0 0 0 0 329330 1 0 0 0 0 330331 1 0 0 0 0 331332 1 0 0 0 0 332333 1 0 0 0 0 333334 4 0 0 0 0 334335 4 0 0 0 0 335336 4 0 0 0 0 336337 1 0 0 0 0 337338 4 0 0 0 0 338339 4 0 0 0 0 339340 4 0 0 0 0 340341 4 0 0 0 0 341342 1 0 0 0 0 342343 4 0 0 0 0 343344 4 0 0 0 0 344345 4 0 0 0 0 345346 4 0 0 0 0 346347 1 0 0 0 0 347348 1 0 0 0 0 348349 1 0 0 0 0 349350 1 0 0 0 0 350351 1 0 0 0 0 350352 1 0 0 0 0 352353 1 0 0 0 0 347353 1 0 0 0 0 346354 4 0 0 0 0 354355 4 0 0 0 0 355356 4 0 0 0 0 344356 4 0 0 0 0 356357 4 0 0 0 0 342357 4 0 0 0 0 341358 4 0 0 0 0 358359 4 0 0 0 0 359360 4 0 0 0 0 339360 4 0 0 0 0 360361 4 0 0 0 0 337361 4 0 0 0 0 336362 4 0 0 0 0 362363 4 0 0 0 0 333363 4 0 0 0 0 323364 4 0 0 0 0 364365 4 0 0 0 0 321365 4 0 0 0 0 M CHG 1 160 1 M STY 8 1 DAT 2 DAT 3 DAT 4 DAT 5 DAT 6 DAT 7 DAT 8 DAT M STY 2 9 DAT 10 DAT M SAL 1 1 46 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 50 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M SAL 3 1 117 M SDT 3 MRV_IMPLICIT_H M SDD 3 0.0000 0.0000 DR ALL 0 0 M SED 3 IMPL_H1 M SAL 4 1 121 M SDT 4 MRV_IMPLICIT_H M SDD 4 0.0000 0.0000 DR ALL 0 0 M SED 4 IMPL_H1 M SAL 5 1 198 M SDT 5 MRV_IMPLICIT_H M SDD 5 0.0000 0.0000 DR ALL 0 0 M SED 5 IMPL_H1 M SAL 6 1 202 M SDT 6 MRV_IMPLICIT_H M SDD 6 0.0000 0.0000 DR ALL 0 0 M SED 6 IMPL_H1 M SAL 7 1 311 M SDT 7 MRV_IMPLICIT_H M SDD 7 0.0000 0.0000 DR ALL 0 0 M SED 7 IMPL_H1 M SAL 8 1 315 M SDT 8 MRV_IMPLICIT_H M SDD 8 0.0000 0.0000 DR ALL 0 0 M SED 8 IMPL_H1 M SAL 9 1 357 M SDT 9 MRV_IMPLICIT_H M SDD 9 0.0000 0.0000 DR ALL 0 0 M SED 9 IMPL_H1 M SAL 10 1 361 M SDT 10 MRV_IMPLICIT_H M SDD 10 0.0000 0.0000 DR ALL 0 0 M SED 10 IMPL_H1 M END > 906 > CCCN(CC(=O)NCc1cn(CCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CN(Cc1cn(CCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CN(CCCC(CNC[n+]1ccn(CCCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)n1)C(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)Cc1cn(CCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C=O > 5,001.13 > 10.01 > 61 > 18 > 35 > 142 $$$$ Mrv2206 07082205062D 44 49 0 0 0 0 999 V2000 -3.0366 -4.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -4.1006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -3.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -2.4506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -1.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 0.8314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 3.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 4.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 5.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6433 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0722 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7867 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5012 4.9886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2157 5.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 2.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 0.1640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -3.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 2 0 0 0 0 21 35 4 0 0 0 0 35 36 4 0 0 0 0 18 36 4 0 0 0 0 17 37 4 0 0 0 0 37 38 4 0 0 0 0 15 38 4 0 0 0 0 38 39 4 0 0 0 0 12 39 4 0 0 0 0 11 40 4 0 0 0 0 40 41 4 0 0 0 0 9 41 4 0 0 0 0 41 42 4 0 0 0 0 6 42 4 0 0 0 0 5 43 1 0 0 0 0 43 44 1 0 0 0 0 2 44 1 0 0 0 0 M CHG 1 33 1 M STY 2 1 DAT 2 DAT M SAL 1 1 10 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 16 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 907 > CN1CCN(CC1)c1ccc2[nH]c(nc2c1)-c1ccc2[nH]c(nc2c1)-c1ccc(OCCCC(=O)NCCCN=[N+]=N)cc1 > 593.72 > 4.00 > 8 > 4 > 6 > 12 $$$$ Mrv2206 07082205062D 44 49 0 0 0 0 999 V2000 -13.7100 4.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9955 3.9966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2811 4.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5666 3.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5666 3.1716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2811 2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9955 3.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8521 2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1376 3.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4232 2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4232 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6386 1.6791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1536 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6386 3.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9161 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6786 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 2.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7854 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5391 3.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 4.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 5.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 4.9886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9316 5.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9161 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1376 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8521 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 2 0 0 0 0 25 39 1 0 0 0 0 39 40 2 0 0 0 0 22 40 1 0 0 0 0 18 41 1 0 0 0 0 41 42 2 0 0 0 0 15 42 1 0 0 0 0 11 43 1 0 0 0 0 43 44 2 0 0 0 0 8 44 1 0 0 0 0 M CHG 1 37 1 M END > 908 > CN1CCN(CC1)c1ccc2[nH]c(nc2c1)-c1ccc2[nH]c(nc2c1)-c1ccc(OCCCC(=O)NCCCN=[N+]=N)cc1 > 593.72 > 4.00 > 8 > 4 > 6 > 12 $$$$ Mrv2206 07082205062D 131144 0 0 0 0 999 V2000 -3.4884 -23.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -24.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 -24.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -25.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 -25.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 -25.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 -24.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 -25.9561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 -26.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 -27.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 -27.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4117 -25.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 -26.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9971 -26.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8333 -25.7629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9169 -24.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6695 -24.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7531 -23.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5023 -26.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2549 -25.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3385 -25.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9238 -26.3906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8402 -27.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5092 -27.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4256 -28.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6765 -26.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3454 -26.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2618 -27.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0980 -26.1975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1817 -25.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9343 -25.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6032 -25.5216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0179 -24.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7670 -26.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6834 -27.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9702 -27.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1443 -28.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5943 -29.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8517 -30.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3016 -30.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4941 -30.5668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9440 -31.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1365 -31.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2015 -31.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6514 -32.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9088 -33.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3587 -33.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6162 -34.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0661 -35.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3235 -36.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1311 -36.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6811 -35.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4237 -34.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3885 -37.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1739 -37.3666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1765 -38.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3927 -38.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9057 -37.7831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2238 -39.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8386 -39.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6224 -39.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7914 -38.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2373 -40.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0437 -39.9251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4585 -40.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9084 -41.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1537 -40.9200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1658 -42.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9734 -42.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5234 -41.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2660 -40.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3309 -41.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.5884 -42.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3959 -42.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9460 -42.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.7535 -42.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6885 -41.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8810 -41.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9651 -28.8058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2982 -28.0511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 -25.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -26.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 -25.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 -25.5216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -25.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 -25.3767 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7430 -24.9665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 -25.5205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 -25.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 -25.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -25.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 -26.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -26.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 -25.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4271 -26.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2346 -26.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7847 -27.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5922 -27.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1423 -27.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9498 -27.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4999 -28.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2425 -28.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4349 -29.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8849 -28.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7925 -29.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6133 -29.5109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9464 -30.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3316 -30.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6184 -30.4009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5005 -31.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2844 -31.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8992 -31.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7302 -30.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6830 -31.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9354 -32.3734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7604 -32.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0179 -31.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3520 -31.1052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8254 -31.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3755 -32.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1180 -32.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3105 -32.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6681 -33.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4756 -33.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0257 -33.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7683 -34.6665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3183 -35.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9608 -34.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4107 -34.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 -26.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 -26.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 48 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 54 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 56 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 63 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 65 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 72 78 1 0 0 0 0 37 79 1 0 0 0 0 79 80 2 0 0 0 0 35 80 1 0 0 0 0 4 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 99104 1 0 0 0 0 102105 1 0 0 0 0 105106 2 0 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 108109 1 0 0 0 0 105109 1 0 0 0 0 108110 1 0 0 0 0 110111 2 0 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 107113 1 0 0 0 0 112114 1 0 0 0 0 114115 2 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 117118 1 0 0 0 0 114118 1 0 0 0 0 117119 1 0 0 0 0 119120 2 0 0 0 0 120121 1 0 0 0 0 121122 2 0 0 0 0 116122 1 0 0 0 0 121123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 126128 1 0 0 0 0 128129 1 0 0 0 0 123129 1 0 0 0 0 88130 1 0 0 0 0 130131 2 0 0 0 0 86131 1 0 0 0 0 M CHG 1 86 1 M END > 919 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CNC[n+]1ccn(CCCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)n1 > 1,790.19 > 2.30 > 22 > 8 > 14 > 48 $$$$ Mrv2206 07082205062D 209229 0 0 0 0 999 V2000 7.7566 -39.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7133 -38.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9782 -37.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -37.0068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1999 -36.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 -37.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5513 -37.9056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 -36.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 -35.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -35.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3783 -34.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 -37.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -36.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 -35.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 -37.2315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 -38.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -38.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 -39.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 -36.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 -37.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -38.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -36.9319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 -36.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1406 -35.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -34.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 -37.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -37.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 -36.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 -37.4562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -37.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 -37.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 -38.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -37.1566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -36.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 -35.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 -35.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4808 -37.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2159 -37.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2592 -36.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9078 -37.6809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 -38.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1295 -38.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 -39.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6429 -37.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3348 -37.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2915 -38.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0699 -37.3813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1131 -36.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4213 -36.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4645 -35.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7618 -37.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4969 -37.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5401 -36.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1887 -37.9056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1455 -38.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4104 -39.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3671 -39.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9239 -37.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6157 -37.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5725 -38.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3508 -37.6060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3941 -36.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1292 -36.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8210 -36.8570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1724 -35.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0427 -38.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9995 -38.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3075 -39.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5210 -40.1254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0017 -40.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2973 -41.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7781 -42.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0737 -42.9481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5544 -43.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7396 -43.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8500 -44.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3308 -45.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6264 -45.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1072 -46.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4027 -47.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8835 -47.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1791 -48.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9939 -48.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5132 -48.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2176 -47.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2895 -49.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8401 -50.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3593 -50.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1295 -50.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0864 -49.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.7706 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1 0 0 0 0 174175 1 0 0 0 0 175176 1 0 0 0 0 176177 1 0 0 0 0 177178 2 0 0 0 0 178179 1 0 0 0 0 179180 2 0 0 0 0 180181 1 0 0 0 0 181182 2 0 0 0 0 177182 1 0 0 0 0 180183 1 0 0 0 0 183184 2 0 0 0 0 184185 1 0 0 0 0 185186 2 0 0 0 0 186187 1 0 0 0 0 183187 1 0 0 0 0 186188 1 0 0 0 0 188189 2 0 0 0 0 189190 1 0 0 0 0 190191 2 0 0 0 0 185191 1 0 0 0 0 190192 1 0 0 0 0 192193 2 0 0 0 0 193194 1 0 0 0 0 194195 2 0 0 0 0 195196 1 0 0 0 0 192196 1 0 0 0 0 195197 1 0 0 0 0 197198 2 0 0 0 0 198199 1 0 0 0 0 199200 2 0 0 0 0 194200 1 0 0 0 0 199201 1 0 0 0 0 201202 1 0 0 0 0 202203 1 0 0 0 0 203204 1 0 0 0 0 204205 1 0 0 0 0 204206 1 0 0 0 0 206207 1 0 0 0 0 201207 1 0 0 0 0 166208 1 0 0 0 0 208209 2 0 0 0 0 164209 1 0 0 0 0 M CHG 1 164 1 M END > 920 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)c1cn(CCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CCNC[n+]1ccn(CCCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)n1 > 2,860.50 > 5.59 > 35 > 11 > 21 > 79 $$$$ Mrv2206 07082205062D 285312 0 0 0 0 999 V2000 -1.4694 -16.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 -15.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -14.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -14.2490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 -13.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 -13.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -14.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 -12.7740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4301 -12.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 -13.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7108 -13.1271 0.0000 N 0 0 0 0 0 0 0 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CCCN(CC(=O)Nc1cn(CCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CN(CCCC(CNC[n+]1ccn(CCCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)n1)C(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)c1cn(CCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C=O > 3,902.76 > 8.66 > 48 > 15 > 28 > 109 $$$$ Mrv2206 07082205062D 365399 0 0 0 0 999 V2000 5.9033 -26.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6296 -27.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 -27.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 -28.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 -28.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -28.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 -27.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 -28.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 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-30.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8523 -31.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9369 -30.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4740 -31.1399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2003 -31.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7374 -32.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4637 -33.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2849 -30.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5587 -30.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8220 -31.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6329 -31.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3969 -30.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9635 -30.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8115 -29.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5357 -28.8657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6416 -28.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9860 -27.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0920 -26.7286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4364 -26.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6749 -26.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5423 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-17.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1159 -16.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4603 -15.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7814 -16.2478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5663 -14.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3278 -14.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9834 -15.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8774 -15.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7449 -14.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8509 -14.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6124 -13.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2680 -14.1924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0295 -13.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1620 -15.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4005 -15.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1353 -29.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7817 -30.1778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1700 -32.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8963 -32.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9809 -31.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5180 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-34.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7208 -34.3068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2580 -34.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0688 -34.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6059 -35.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4168 -35.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6906 -34.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1534 -33.8506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4272 -33.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2380 -32.9202 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 24.8047 -32.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5500 -32.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3609 -32.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6346 -31.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0975 -31.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3713 -30.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8341 -29.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0233 -29.8653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1079 -28.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5708 -28.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8445 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-39.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3355 -39.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5047 -38.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0419 -38.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7681 -39.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8527 -38.5740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1265 -37.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5894 -37.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7785 -37.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8631 -36.3912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6740 -36.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2111 -36.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0219 -36.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 -35.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5997 -34.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4106 -34.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0626 -34.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2517 -34.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9780 -35.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1671 -35.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3363 -33.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7992 -32.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9883 -33.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0729 -32.1779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8838 -32.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4209 -32.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2318 -32.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5358 -31.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8096 -30.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6204 -30.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2724 -30.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4616 -30.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1878 -31.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3770 -31.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5462 -29.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0090 -28.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1982 -28.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2828 -27.9645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8824 -28.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 -28.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8638 -27.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2726 -28.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4737 -27.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8740 -26.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0632 -26.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6680 -26.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8498 -25.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5325 -25.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7143 -25.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3970 -24.2882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5788 -24.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 -24.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2615 -23.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4433 -23.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1260 -22.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3078 -22.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9905 -21.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1723 -21.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8550 -20.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3558 -20.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1740 -20.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4913 -21.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0385 -19.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4681 -18.6968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9309 -18.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1694 -18.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2359 -19.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5138 -17.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6198 -17.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3813 -16.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0369 -17.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4873 -15.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2114 -15.5382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0594 -14.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2412 -14.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8876 -15.3668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9239 -13.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4247 -13.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2429 -13.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5602 -14.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7437 -12.6547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4264 -11.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9272 -11.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7454 -11.3435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2462 -10.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0627 -12.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5619 -12.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2346 -25.4235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9800 -25.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3899 -39.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2007 -39.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8004 -39.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5245 -39.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.2699 -39.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9488 -39.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6942 -39.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.3731 -38.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3067 -38.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1185 -39.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7974 -38.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5428 -39.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2217 -38.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.9671 -39.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6460 -38.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3914 -38.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4579 -39.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7790 -40.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0336 -39.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2033 -40.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.9275 -39.7781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.5271 -40.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1735 -41.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3553 -40.9842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.6422 -41.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4645 -41.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8181 -40.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3494 -40.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6405 -40.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1776 -41.5169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.9391 -41.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8726 -40.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.0700 -40.1864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.5515 -39.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2969 -40.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3634 -41.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6845 -41.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1088 -41.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.7877 -40.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5331 -41.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5996 -42.1452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.3449 -42.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9206 -42.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1753 -42.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3725 -38.4086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5543 -38.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9946 -33.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8054 -33.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 28 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 30 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 37 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 39 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 46 52 1 0 0 0 0 12 53 1 0 0 0 0 53 54 2 0 0 0 0 10 54 1 0 0 0 0 4 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 58 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 65 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 72 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 93 98 1 0 0 0 0 96 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 102103 1 0 0 0 0 99103 1 0 0 0 0 102104 1 0 0 0 0 104105 2 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 101107 1 0 0 0 0 106108 1 0 0 0 0 108109 2 0 0 0 0 109110 1 0 0 0 0 110111 2 0 0 0 0 111112 1 0 0 0 0 108112 1 0 0 0 0 111113 1 0 0 0 0 113114 2 0 0 0 0 114115 1 0 0 0 0 115116 2 0 0 0 0 110116 1 0 0 0 0 115117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 120122 1 0 0 0 0 122123 1 0 0 0 0 117123 1 0 0 0 0 83124 1 0 0 0 0 124125 2 0 0 0 0 81125 1 0 0 0 0 79126 1 0 0 0 0 126127 2 0 0 0 0 126128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 129133 1 0 0 0 0 133134 2 0 0 0 0 133135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 136140 1 0 0 0 0 140141 2 0 0 0 0 140142 1 0 0 0 0 142143 1 0 0 0 0 143144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 143147 1 0 0 0 0 147148 2 0 0 0 0 147149 1 0 0 0 0 149150 1 0 0 0 0 150151 1 0 0 0 0 151152 1 0 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 155156 1 0 0 0 0 156157 1 0 0 0 0 157158 1 0 0 0 0 158159 2 0 0 0 0 159160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 162163 1 0 0 0 0 163164 1 0 0 0 0 164165 1 0 0 0 0 165166 2 0 0 0 0 165167 1 0 0 0 0 167168 1 0 0 0 0 168169 1 0 0 0 0 169170 1 0 0 0 0 170171 1 0 0 0 0 171172 2 0 0 0 0 172173 1 0 0 0 0 173174 2 0 0 0 0 174175 1 0 0 0 0 175176 2 0 0 0 0 171176 1 0 0 0 0 174177 1 0 0 0 0 177178 2 0 0 0 0 178179 1 0 0 0 0 179180 2 0 0 0 0 180181 1 0 0 0 0 177181 1 0 0 0 0 180182 1 0 0 0 0 182183 2 0 0 0 0 183184 1 0 0 0 0 184185 2 0 0 0 0 179185 1 0 0 0 0 184186 1 0 0 0 0 186187 2 0 0 0 0 187188 1 0 0 0 0 188189 2 0 0 0 0 189190 1 0 0 0 0 186190 1 0 0 0 0 189191 1 0 0 0 0 191192 2 0 0 0 0 192193 1 0 0 0 0 193194 2 0 0 0 0 188194 1 0 0 0 0 193195 1 0 0 0 0 195196 1 0 0 0 0 196197 1 0 0 0 0 197198 1 0 0 0 0 198199 1 0 0 0 0 198200 1 0 0 0 0 200201 1 0 0 0 0 195201 1 0 0 0 0 160202 1 0 0 0 0 202203 2 0 0 0 0 158203 1 0 0 0 0 154204 1 0 0 0 0 204205 2 0 0 0 0 204206 1 0 0 0 0 206207 1 0 0 0 0 207208 1 0 0 0 0 208209 1 0 0 0 0 206210 1 0 0 0 0 210211 1 0 0 0 0 211212 2 0 0 0 0 211213 1 0 0 0 0 213214 1 0 0 0 0 214215 1 0 0 0 0 215216 1 0 0 0 0 213217 1 0 0 0 0 217218 1 0 0 0 0 218219 2 0 0 0 0 218220 1 0 0 0 0 220221 1 0 0 0 0 221222 1 0 0 0 0 222223 1 0 0 0 0 220224 1 0 0 0 0 224225 1 0 0 0 0 225226 2 0 0 0 0 225227 1 0 0 0 0 227228 1 0 0 0 0 228229 1 0 0 0 0 229230 1 0 0 0 0 227231 1 0 0 0 0 231232 1 0 0 0 0 232233 2 0 0 0 0 232234 1 0 0 0 0 234235 1 0 0 0 0 235236 1 0 0 0 0 236237 2 0 0 0 0 236238 1 0 0 0 0 238239 1 0 0 0 0 239240 1 0 0 0 0 240241 1 0 0 0 0 238242 1 0 0 0 0 242243 1 0 0 0 0 243244 2 0 0 0 0 243245 1 0 0 0 0 245246 1 0 0 0 0 246247 1 0 0 0 0 247248 1 0 0 0 0 245249 1 0 0 0 0 249250 1 0 0 0 0 250251 2 0 0 0 0 250252 1 0 0 0 0 252253 1 0 0 0 0 253254 1 0 0 0 0 254255 1 0 0 0 0 252256 1 0 0 0 0 256257 1 0 0 0 0 257258 2 0 0 0 0 257259 1 0 0 0 0 259260 1 0 0 0 0 260261 1 0 0 0 0 261262 1 0 0 0 0 259263 1 0 0 0 0 263264 1 0 0 0 0 264265 2 0 0 0 0 264266 1 0 0 0 0 266267 1 0 0 0 0 267268 1 0 0 0 0 268269 1 0 0 0 0 268270 2 0 0 0 0 266271 1 0 0 0 0 271272 1 0 0 0 0 272273 2 0 0 0 0 273274 1 0 0 0 0 274275 1 0 0 0 0 275276 1 0 0 0 0 276277 1 0 0 0 0 277278 1 0 0 0 0 278279 1 0 0 0 0 279280 2 0 0 0 0 279281 1 0 0 0 0 281282 1 0 0 0 0 282283 1 0 0 0 0 283284 1 0 0 0 0 284285 1 0 0 0 0 285286 2 0 0 0 0 286287 1 0 0 0 0 287288 2 0 0 0 0 288289 1 0 0 0 0 289290 2 0 0 0 0 285290 1 0 0 0 0 288291 1 0 0 0 0 291292 2 0 0 0 0 292293 1 0 0 0 0 293294 2 0 0 0 0 294295 1 0 0 0 0 291295 1 0 0 0 0 294296 1 0 0 0 0 296297 2 0 0 0 0 297298 1 0 0 0 0 298299 2 0 0 0 0 293299 1 0 0 0 0 298300 1 0 0 0 0 300301 2 0 0 0 0 301302 1 0 0 0 0 302303 2 0 0 0 0 303304 1 0 0 0 0 300304 1 0 0 0 0 303305 1 0 0 0 0 305306 2 0 0 0 0 306307 1 0 0 0 0 307308 2 0 0 0 0 302308 1 0 0 0 0 307309 1 0 0 0 0 309310 1 0 0 0 0 310311 1 0 0 0 0 311312 1 0 0 0 0 312313 1 0 0 0 0 312314 1 0 0 0 0 314315 1 0 0 0 0 309315 1 0 0 0 0 274316 1 0 0 0 0 316317 2 0 0 0 0 272317 1 0 0 0 0 234318 1 0 0 0 0 318319 1 0 0 0 0 319320 2 0 0 0 0 320321 1 0 0 0 0 321322 1 0 0 0 0 322323 1 0 0 0 0 323324 1 0 0 0 0 324325 1 0 0 0 0 325326 2 0 0 0 0 325327 1 0 0 0 0 327328 1 0 0 0 0 328329 1 0 0 0 0 329330 1 0 0 0 0 330331 1 0 0 0 0 331332 2 0 0 0 0 332333 1 0 0 0 0 333334 2 0 0 0 0 334335 1 0 0 0 0 335336 2 0 0 0 0 331336 1 0 0 0 0 334337 1 0 0 0 0 337338 2 0 0 0 0 338339 1 0 0 0 0 339340 2 0 0 0 0 340341 1 0 0 0 0 337341 1 0 0 0 0 340342 1 0 0 0 0 342343 2 0 0 0 0 343344 1 0 0 0 0 344345 2 0 0 0 0 339345 1 0 0 0 0 344346 1 0 0 0 0 346347 2 0 0 0 0 347348 1 0 0 0 0 348349 2 0 0 0 0 349350 1 0 0 0 0 346350 1 0 0 0 0 349351 1 0 0 0 0 351352 2 0 0 0 0 352353 1 0 0 0 0 353354 2 0 0 0 0 348354 1 0 0 0 0 353355 1 0 0 0 0 355356 1 0 0 0 0 356357 1 0 0 0 0 357358 1 0 0 0 0 358359 1 0 0 0 0 358360 1 0 0 0 0 360361 1 0 0 0 0 355361 1 0 0 0 0 321362 1 0 0 0 0 362363 2 0 0 0 0 319363 1 0 0 0 0 150364 1 0 0 0 0 364365 2 0 0 0 0 M CHG 1 158 1 M END > 922 > CCCN(CC(=O)NCc1cn(CCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CN(Cc1cn(CCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CN(CCCC(CNC[n+]1ccn(CCCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)n1)C(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)Cc1cn(CCNC(=O)CCCOc2ccc(cc2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C=O > 5,001.13 > 10.01 > 61 > 18 > 35 > 142 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -0.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 -0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -0.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 931 > NC1CC(N)C2(CCC(O)C(O)CO2)C(O)C1O > 262.31 > -3.59 > 7 > 6 > 2 > 0 $$$$ Mrv2206 07082205062D 32 34 0 0 1 0 999 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 23 18 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 6 0 0 0 14 26 1 0 0 0 0 8 26 1 0 0 0 0 26 27 1 0 0 0 0 6 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END > 932 > CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CCC3N)[C@H](C)N)C2O)OCC1(C)O > 463.58 > -3.57 > 12 > 8 > 3 > 6 $$$$ Mrv2206 07082205062D 17 18 0 0 1 0 999 V2000 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 6 0 0 0 6 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 2 1 0 0 0 0 16 17 1 1 0 0 0 M END > 933 > N[C@@H]1C[C@H](N)[C@@]2(C[C@H](O)[C@H](O)CO2)[C@H](O)[C@H]1O > 248.28 > -4.11 > 7 > 6 > 2 > 0 $$$$ Mrv2206 07082205062D 18 19 0 0 1 0 999 V2000 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8974 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0901 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0901 -0.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 -0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -0.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 6 0 0 0 6 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 2 1 0 0 0 0 17 18 1 1 0 0 0 M END > 934 > N[C@@H]1C[C@H](N)[C@@]2(CC[C@H](O)[C@H](O)CO2)[C@H](O)[C@H]1O > 262.31 > -3.59 > 7 > 6 > 2 > 0 $$$$ Mrv2206 07082205062D 18 19 0 0 1 0 999 V2000 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8974 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0901 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0901 -0.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 -0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -0.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 6 0 0 0 6 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 2 1 0 0 0 0 17 18 1 1 0 0 0 M END > 935 > N[C@@H]1C[C@H](N)[C@@]2(CC[C@@H](O)[C@@H](O)CO2)[C@H](O)[C@H]1O > 262.31 > -3.59 > 7 > 6 > 2 > 0 $$$$ Mrv2206 07082205062D 34 38 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 13 22 4 0 0 0 0 8 22 4 0 0 0 0 6 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 28 29 4 0 0 0 0 23 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 5 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 3 33 4 0 0 0 0 33 34 1 0 0 0 0 M END > 936 > COc1cc2c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c3ccc(Cl)cc3nc2cc1C > 477.01 > 5.18 > 6 > 2 > 5 > 5 $$$$ Mrv2206 07082205062D 20 21 0 0 0 0 999 V2000 -2.1190 -3.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -3.8616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -4.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -3.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -3.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 -3.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4534 -3.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -4.6821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -4.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -4.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 -4.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 -3.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 -4.8536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 -4.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 -5.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 -6.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -5.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -6.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -3.5261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 -2.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 2 0 0 0 0 11 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 2 0 0 0 0 15 17 4 0 0 0 0 9 17 4 0 0 0 0 17 18 1 0 0 0 0 10 19 4 0 0 0 0 7 19 4 0 0 0 0 19 20 1 0 0 0 0 M END > 937 > CN(C)CCOc1nc2n(C)c(=O)n(C)c(=O)c2n1C > 281.32 > -0.00 > 5 > 0 > 2 > 4 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 -0.0980 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4323 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 6 13 4 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 16 23 4 0 0 0 0 M CHG 1 2 1 M END > 938 > C[N+]1(C)CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1 > 316.38 > -1.35 > 4 > 4 > 3 > 2 $$$$ Mrv2206 07082205062D 23 26 0 0 0 0 999 V2000 1.4326 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 -1.1617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -0.6767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 0.6287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 1.2639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 2.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 3.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 4.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 4.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 2.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 2.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 1.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 0.1437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8661 -0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -1.1617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 8 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 2 22 1 0 0 0 0 22 23 4 0 0 0 0 6 23 4 0 0 0 0 18 23 4 0 0 0 0 M END > 939 > Cn1[nH]c(=N)c2cn(C3OC(CO)C(O)C3O)c3ncnc1c23 > 320.31 > -1.29 > 9 > 5 > 4 > 2 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 -2.0691 -2.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -2.6275 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3999 -3.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 -2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 -2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -2.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9592 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 8 18 1 0 0 0 0 M CHG 2 2 1 8 1 M END > 940 > C[N+](C)(C)CCN[N+]1(C)CCCc2ccccc12 > 249.40 > -5.29 > 1 > 1 > 2 > 4 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 -2.3917 -5.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -5.4236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 -5.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -4.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -4.1861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -3.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -2.9486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 -3.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -4.4410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 19 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 18 26 4 0 0 0 0 15 26 4 0 0 0 0 M END > 941 > CN(C)c1ncnc2n(CCn3cnc4c(ncnc34)N(C)C)cnc12 > 352.41 > 1.09 > 8 > 0 > 4 > 5 $$$$ Mrv2206 07082205062D 23 26 0 0 0 0 999 V2000 1.5712 0.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 1.2684 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5712 1.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 1.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 -0.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 1.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 -0.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 -0.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9320 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 -1.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 -1.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 2.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 1.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3023 1.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 0.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 4 23 1 0 0 0 0 M CHG 1 2 1 M END > 942 > C[N+]1(C)C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1 > 318.39 > -3.27 > 3 > 1 > 4 > 5 $$$$ Mrv2206 07082205062D 48 52 0 0 0 0 999 V2000 -1.6628 1.9036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 -0.6034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 -1.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0952 -1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -0.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9277 -0.0897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7562 0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9716 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 0.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8001 1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0154 2.0342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4132 2.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1978 2.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8109 2.6284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3693 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1539 1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7670 1.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5955 2.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2086 2.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0371 3.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6502 4.2845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9932 2.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6063 3.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1647 1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9494 1.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5516 1.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7232 0.5045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4009 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1153 -1.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 -1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4757 -2.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 -2.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 -2.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 -2.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 -2.2654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -3.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 -3.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -3.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -4.7285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 -3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 -4.2186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -0.6034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 0.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 9 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 7 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 36 45 1 0 0 0 0 45 46 1 0 0 0 0 5 47 4 0 0 0 0 47 48 4 0 0 0 0 3 48 4 0 0 0 0 M END > 943 > NCC1OC(OC2C(Cn3cc(CN)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 694.74 > -8.67 > 21 > 13 > 5 > 11 $$$$ Mrv2206 07082205062D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 4.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 4.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 2.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 1.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -0.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 -1.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -3.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 -4.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1124 -5.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -5.9407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -4.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 -3.7349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 2.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0729 2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7874 2.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0729 4.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 16 31 1 0 0 0 0 31 32 1 0 0 0 0 14 33 1 0 0 0 0 8 33 1 0 0 0 0 33 34 1 0 0 0 0 6 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 3 39 1 0 0 0 0 39 40 1 0 0 0 0 M RAD 1 1 2 M END > 959 > [H].NCC1OC(OC2C(N)CC(N)C(OC3OC(Cn4cc(CN)nn4)C(O)C(N)C3O)C2O)C(N)CC1O > 548.62 > -6.73 > 16 > 10 > 4 > 8 $$$$ Mrv2206 07082205062D 57 60 0 0 0 0 999 V2000 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 0.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 5.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 39 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 32 48 1 0 0 0 0 7 48 1 0 0 0 0 48 49 1 0 0 0 0 5 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 3 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 M END > 1,004 > COC1CC(OC2C(C)C(OC3OC(C)CC(C3OC(C)=O)N(C)C)C(C)CC3(CO3)C(=O)C(C)C(OC(C)=O)C(C)C(C)OC(=O)C2C)OC(C)C1OC(C)=O > 813.98 > 4.30 > 12 > 0 > 4 > 12 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 4 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 2 18 4 0 0 0 0 14 18 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 3 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 17 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,005 > O=c1[nH]c(NNc2ccccc2)nc2nc[nH]c12 > 242.24 > 1.06 > 5 > 4 > 3 > 3 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 4 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 2 19 4 0 0 0 0 15 19 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 3 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 18 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,006 > O=c1[nH]c(NOCc2ccccc2)nc2nc[nH]c12 > 257.25 > 1.06 > 5 > 3 > 3 > 4 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 0.3020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2954 -1.1270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 2 14 4 0 0 0 0 10 14 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 3 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 13 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,007 > FC(F)(F)c1nc2nc[nH]c2c(=O)[nH]1 > 204.11 > 0.30 > 3 > 2 > 2 > 1 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 2 0 0 0 0 12 14 4 0 0 0 0 5 14 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 10 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 14 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,008 > CC(=O)Nc1nc2nc[nH]c2c(=O)[nH]1 > 193.17 > -1.18 > 4 > 3 > 2 > 1 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 2.5645 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 9 13 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 12 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,009 > CONc1nc(N)nc2nc[nH]c12 > 180.17 > -0.01 > 6 > 3 > 2 > 2 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 0.3020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2954 -1.1270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 2 14 4 0 0 0 0 10 14 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 3 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 11 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,010 > FC(F)(F)c1nc2[nH]cnc2c(=O)[nH]1 > 204.11 > 0.26 > 3 > 2 > 2 > 1 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 2 0 0 0 0 10 11 1 4 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 9 18 4 0 0 0 0 2 18 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 18 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,011 > Nc1nc2[nH]cnc2c(=NOc2ccccc2)[nH]1 > 242.24 > 1.01 > 6 > 3 > 3 > 2 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 3.5854 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 2 0 0 0 0 10 11 1 4 0 0 0 9 12 4 0 0 0 0 2 12 4 0 0 0 0 M CHG 1 11 1 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 12 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,012 > Nc1nc2[nH]cnc2c(=N[NH3+])[nH]1 > 166.17 > -1.32 > 5 > 4 > 2 > 0 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 2.5645 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9934 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 9 13 4 0 0 0 0 M CHG 1 2 1 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 10 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,013 > C[N+](N)=c1[nH]c(N)nc2[nH]cnc12 > 180.19 > -4.51 > 5 > 4 > 2 > 0 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 3.5854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 2 0 0 0 0 10 11 1 4 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 9 19 4 0 0 0 0 2 19 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 19 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,014 > Nc1nc2[nH]cnc2c(=NNCc2ccccc2)[nH]1 > 255.28 > 0.63 > 6 > 4 > 3 > 3 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 3.5854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 2 0 0 0 0 10 11 1 4 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 9 18 4 0 0 0 0 2 18 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 18 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,015 > Nc1nc2[nH]cnc2c(=NNc2ccccc2)[nH]1 > 241.26 > 1.08 > 6 > 4 > 3 > 2 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 -0.2934 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 7 6 1 4 0 0 0 7 8 2 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 8 17 4 0 0 0 0 13 17 4 0 0 0 0 6 18 4 0 0 0 0 18 19 4 0 0 0 0 3 19 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 14 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,016 > COc1ccc(cc1)N=c1[nH]c(N)nc2[nH]cnc12 > 256.27 > 0.87 > 6 > 3 > 3 > 2 $$$$ Mrv2206 07082205062D 23 26 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 4.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 5.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 2 0 0 0 0 10 11 1 4 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 14 21 4 0 0 0 0 21 22 4 0 0 0 0 11 22 4 0 0 0 0 9 23 4 0 0 0 0 2 23 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 23 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,017 > Nc1nc2[nH]cnc2c(=Nc2ccc(cc2)N2CCOCC2)[nH]1 > 311.35 > 0.92 > 7 > 3 > 4 > 2 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 2 0 0 0 0 11 13 4 0 0 0 0 4 13 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 7 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 13 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,018 > CONc1nc2[nH]cnc2c(=O)[nH]1 > 181.16 > -0.71 > 5 > 3 > 2 > 2 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 4 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 2 19 4 0 0 0 0 15 19 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 3 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 16 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,019 > O=c1[nH]c(NOCc2ccccc2)nc2[nH]cnc12 > 257.25 > 1.02 > 5 > 3 > 3 > 4 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 2 0 0 0 0 12 14 4 0 0 0 0 5 14 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 14 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,020 > CC(=O)Nc1nc2[nH]cnc2c(=O)[nH]1 > 193.17 > -1.21 > 4 > 3 > 2 > 1 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 2 0 0 0 0 11 13 4 0 0 0 0 4 13 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 7 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 13 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,021 > CNNc1nc2[nH]cnc2c(=O)[nH]1 > 180.17 > -1.15 > 5 > 4 > 2 > 2 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 4 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 2 18 4 0 0 0 0 14 18 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 3 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 15 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,022 > O=c1[nH]c(NNc2ccccc2)nc2[nH]cnc12 > 242.24 > 1.02 > 5 > 4 > 3 > 3 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 2 0 0 0 0 10 11 1 4 0 0 0 9 12 4 0 0 0 0 2 12 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 12 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,023 > Nc1nc2[nH]cnc2c(=NO)[nH]1 > 166.14 > -1.03 > 6 > 4 > 2 > 0 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 2.5645 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 4 0 0 0 3 4 2 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 9 13 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 10 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,024 > CON=c1[nH]c(N)nc2[nH]cnc12 > 180.17 > -0.65 > 6 > 3 > 2 > 1 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 2 0 0 0 0 10 11 1 4 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 9 19 4 0 0 0 0 2 19 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 19 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,025 > Nc1nc2[nH]cnc2c(=NOCc2ccccc2)[nH]1 > 256.27 > 1.08 > 6 > 3 > 3 > 3 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 2 0 0 0 0 11 13 4 0 0 0 0 4 13 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 13 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,026 > CONc1nc2nc[nH]c2c(=O)[nH]1 > 181.16 > -0.67 > 5 > 3 > 2 > 2 $$$$ Mrv2206 07082205062D 31 34 0 0 0 0 999 V2000 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 22 29 4 0 0 0 0 15 30 4 0 0 0 0 6 30 4 0 0 0 0 30 31 4 0 0 0 0 3 31 4 0 0 0 0 M END > 1,029 > COc1ccc2cc3cc(Cl)ccc3c(NCCCCNc3nc(N)nc(N)n3)c2c1 > 437.93 > 3.98 > 8 > 4 > 4 > 8 $$$$ Mrv2206 07082205062D 31 34 0 0 0 0 999 V2000 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 22 29 4 0 0 0 0 15 30 4 0 0 0 0 6 30 4 0 0 0 0 30 31 4 0 0 0 0 3 31 4 0 0 0 0 M END > 1,030 > COc1ccc2nc3cc(Cl)ccc3c(NCCCCNc3nc(N)nc(N)n3)c2c1 > 438.92 > 3.54 > 9 > 4 > 4 > 8 $$$$ Mrv2206 07082205062D 31 34 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 13 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 5 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 M END > 1,031 > COc1ccc2nc3cc(Cl)ccc3c(NCCCCNc3nc(N)nc(N)n3)c2c1 > 438.92 > 3.54 > 9 > 4 > 4 > 8 $$$$ Mrv2206 07082205062D 44 50 0 0 0 0 999 V2000 -0.2545 -5.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -4.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -4.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -3.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -4.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -4.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -3.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -2.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -1.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 0.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 0.9119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 1.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 1.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -0.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -0.8242 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 -0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -1.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -1.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -2.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 2.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 4.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 4.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 3.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 2.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 11 29 1 0 0 0 0 29 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 2 0 0 0 0 37 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 36 42 4 0 0 0 0 33 42 4 0 0 0 0 32 43 1 0 0 0 0 20 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 3 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 39 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,037 > OC1C(OC2COP(O)(=O)OC3C(COP(O)(=O)OC12)OC(C3O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O > 660.39 > -3.78 > 14 > 6 > 7 > 2 $$$$ Mrv2206 07082205062D 136147 0 0 0 0 999 V2000 0.8034 -0.4649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 -0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 -1.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 -3.1522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 -2.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -2.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 -3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 -3.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 -4.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 -5.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 -4.9971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1002 -5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 -6.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -5.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 -4.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3896 -3.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 -3.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2765 -2.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 -1.9144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7576 -1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5594 -0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1539 0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 0.8314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5502 1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3521 2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5594 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9466 2.7763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7484 3.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3429 4.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7392 5.5220 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.5514 5.3773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9400 6.1051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3680 6.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6258 6.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8981 6.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4699 6.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 7.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1430 7.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 7.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 8.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 9.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 9.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 10.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 11.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 11.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8505 12.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 12.7936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 12.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2787 12.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 12.8883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3060 11.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0337 11.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7341 11.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7068 12.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4072 12.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3799 13.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6522 14.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1350 12.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8354 12.9829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1623 11.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8900 11.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4619 11.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4892 10.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 11.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 10.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 9.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 10.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 9.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 8.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 8.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 7.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7392 2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9373 1.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3429 1.1746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7300 1.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 0.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 1.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1723 2.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 2.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 3.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 4.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 5.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 5.1788 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0 0 0 0 0 0 0 0 0 0 0 0 1.7724 8.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9706 9.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 7.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3509 -1.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -2.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 -5.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 -5.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 -4.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 -3.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -3.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0102 -0.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 0.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 0.3473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -0.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 1.6909 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0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 56 65 1 0 0 0 0 65 66 1 0 0 0 0 54 67 1 0 0 0 0 48 67 1 0 0 0 0 67 68 1 0 0 0 0 46 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 44 73 1 0 0 0 0 73 74 1 0 0 0 0 28 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 2 0 0 0 0 24 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 87 89 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 2 0 0 0 0 91 95 2 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 89 97 1 0 0 0 0 95 98 1 0 0 0 0 98 99 2 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 104105 2 0 0 0 0 99105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 98108 1 0 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 111113 2 0 0 0 0 107113 1 0 0 0 0 20114 1 0 0 0 0 114115 2 0 0 0 0 18115 1 0 0 0 0 10116 1 0 0 0 0 116117 1 0 0 0 0 116118 1 0 0 0 0 118119 1 0 0 0 0 118120 1 0 0 0 0 8120 1 0 0 0 0 120121 1 0 0 0 0 6122 1 0 0 0 0 122123 1 0 0 0 0 122124 1 0 0 0 0 2124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 128131 1 0 0 0 0 131132 1 0 0 0 0 131133 1 0 0 0 0 133134 1 0 0 0 0 133135 1 0 0 0 0 126135 1 0 0 0 0 135136 1 0 0 0 0 M CHG 1 32 1 M END > 1,039 > NC1CC(N)C(OC2OC(CNC(=O)CCCc3cn(CCCN(CC(=O)N(CCC[n+]4n[nH]cc4CCCC(=O)NCC4OC(OC5C(N)CC(N)C(OC6OC(CO)C(O)C(N)C6O)C5O)C(O)C(O)C4O)CC(N)=O)C(=O)CCCCCNC(=O)c4ccc(c(c4)C(O)=O)-c4c5ccc(O)cc5oc5cc(=O)ccc45)nn3)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O > 1,927.03 > -19.18 > 42 > 27 > 12 > 42 $$$$ Mrv2206 07082205062D 142153 0 0 0 0 999 V2000 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125127 1 0 0 0 0 127128 1 0 0 0 0 127129 1 0 0 0 0 120129 1 0 0 0 0 129130 1 0 0 0 0 118131 1 0 0 0 0 112131 1 0 0 0 0 131132 1 0 0 0 0 110133 1 0 0 0 0 133134 1 0 0 0 0 133135 1 0 0 0 0 135136 1 0 0 0 0 135137 1 0 0 0 0 108137 1 0 0 0 0 137138 1 0 0 0 0 92139 1 0 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 140142 2 0 0 0 0 M CHG 1 96 1 M END > 1,040 > CCCN(C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O > 2,012.13 > -18.42 > 43 > 27 > 12 > 44 $$$$ Mrv2206 07082205062D 149160 0 0 0 0 999 V2000 -6.3282 -4.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9406 -2.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4509 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2674 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7778 -3.8893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4716 -4.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6550 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3488 -5.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5943 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9005 -3.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1047 -4.4196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9212 -4.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2481 -4.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7584 -5.4804 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -13.5828 -5.4485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.8678 -6.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2196 -6.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5340 -6.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7598 -6.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6195 -7.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8453 -7.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2114 -7.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3516 -6.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4372 -7.4144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8032 -6.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0291 -7.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3951 -6.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6209 -6.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9869 -6.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 -6.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 -6.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7190 -5.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 -6.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 -7.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 -7.5409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 -7.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 -8.5968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 -9.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5662 -8.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2002 -9.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9744 -9.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6083 -9.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0600 -10.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6939 -10.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 -10.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1455 -11.2787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6518 -9.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8776 -10.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0725 -7.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7065 -8.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4807 -7.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0219 -8.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1146 -8.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4790 -9.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8888 -7.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5228 -8.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7985 -5.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3088 -5.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1253 -5.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2468 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0633 -1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7364 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9199 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4096 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2054 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5116 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0718 2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5998 2.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3972 3.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9885 4.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 4.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3773 5.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1712 5.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1747 6.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7661 6.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5635 7.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1548 8.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9523 9.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5436 9.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3375 9.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9288 9.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7262 10.7721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7227 9.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9252 8.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7191 8.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3339 8.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5365 7.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3303 7.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9217 7.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7155 7.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3069 8.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1043 9.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9181 6.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7120 6.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3268 6.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5294 5.5247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5329 6.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9416 5.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5400 8.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9487 8.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1584 9.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 10.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5671 8.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7732 8.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7696 7.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1783 7.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3659 2.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3114 1.6168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6137 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6456 -3.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4910 -3.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -4.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 -4.8321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -4.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -5.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -5.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -6.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 -7.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -6.0696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -7.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -7.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -6.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -8.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -8.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 -9.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -9.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 -10.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -10.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -9.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -9.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -8.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -8.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -7.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 -7.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -8.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 -8.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -9.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 42 51 1 0 0 0 0 51 52 1 0 0 0 0 40 53 1 0 0 0 0 34 53 1 0 0 0 0 53 54 1 0 0 0 0 32 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 30 59 1 0 0 0 0 59 60 1 0 0 0 0 14 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 4 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 96 99 1 0 0 0 0 99100 1 0 0 0 0 99101 1 0 0 0 0 101102 1 0 0 0 0 101103 1 0 0 0 0 94103 1 0 0 0 0 103104 1 0 0 0 0 92105 1 0 0 0 0 86105 1 0 0 0 0 105106 1 0 0 0 0 84107 1 0 0 0 0 107108 1 0 0 0 0 107109 1 0 0 0 0 109110 1 0 0 0 0 109111 1 0 0 0 0 82111 1 0 0 0 0 111112 1 0 0 0 0 74113 1 0 0 0 0 113114 2 0 0 0 0 72114 1 0 0 0 0 68115 1 0 0 0 0 115116 2 0 0 0 0 115117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 2 0 0 0 0 123125 1 0 0 0 0 125126 2 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 128130 2 0 0 0 0 127131 2 0 0 0 0 131132 1 0 0 0 0 132133 2 0 0 0 0 125133 1 0 0 0 0 131134 1 0 0 0 0 134135 2 0 0 0 0 135136 1 0 0 0 0 136137 2 0 0 0 0 137138 1 0 0 0 0 138139 2 0 0 0 0 138140 1 0 0 0 0 140141 2 0 0 0 0 135141 1 0 0 0 0 141142 1 0 0 0 0 142143 1 0 0 0 0 143144 2 0 0 0 0 134144 1 0 0 0 0 144145 1 0 0 0 0 145146 2 0 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 147149 2 0 0 0 0 143149 1 0 0 0 0 M CHG 1 18 1 M END > 1,041 > CCCN(CC(=O)N(CCC)C(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 2,111.27 > -18.42 > 44 > 27 > 12 > 48 $$$$ Mrv2206 07082205062D 156167 0 0 0 0 999 V2000 -4.9828 -6.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4201 -5.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 -4.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4651 -4.7332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0278 -5.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8317 -5.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0728 -4.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3943 -5.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1532 -6.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3494 -6.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1082 -7.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1982 -5.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7609 -6.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5197 -6.9609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5647 -5.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8059 -5.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2432 -4.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4843 -3.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1274 -6.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8863 -7.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9313 -6.4040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4939 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0 0 0 0 112135 1 0 0 0 0 135136 1 0 0 0 0 135137 1 0 0 0 0 137138 1 0 0 0 0 137139 1 0 0 0 0 110139 1 0 0 0 0 139140 1 0 0 0 0 102141 1 0 0 0 0 141142 2 0 0 0 0 100142 1 0 0 0 0 96143 1 0 0 0 0 143144 2 0 0 0 0 143145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 149150 1 0 0 0 0 150151 1 0 0 0 0 151152 2 0 0 0 0 151153 1 0 0 0 0 153154 2 0 0 0 0 154155 1 0 0 0 0 155156 1 0 0 0 0 156157 1 0 0 0 0 156158 2 0 0 0 0 155159 2 0 0 0 0 159160 1 0 0 0 0 160161 2 0 0 0 0 153161 1 0 0 0 0 159162 1 0 0 0 0 162163 2 0 0 0 0 163164 1 0 0 0 0 164165 2 0 0 0 0 165166 1 0 0 0 0 166167 2 0 0 0 0 166168 1 0 0 0 0 168169 2 0 0 0 0 163169 1 0 0 0 0 169170 1 0 0 0 0 170171 1 0 0 0 0 171172 2 0 0 0 0 162172 1 0 0 0 0 172173 1 0 0 0 0 173174 2 0 0 0 0 174175 1 0 0 0 0 175176 1 0 0 0 0 175177 2 0 0 0 0 171177 1 0 0 0 0 M CHG 1 32 1 M END > 1,044 > 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NC1CC(N)C(OC2OC(CNC(=O)CCCc3cn(CCCN(CC(=O)N(CCCn4cc(CCCC(=O)NCC5OC(OC6C(N)CC(N)C(OC7OC(CO)C(O)C(N)C7O)C6O)C(O)C(O)C5O)nn4)CC(=O)N(CCC[n+]4n[nH]cc4CCCC(=O)NCC4OC(OC5C(N)CC(N)C(OC6OC(CO)C(O)C(N)C6O)C5O)C(O)C(O)C4O)CC(N)=O)C(=O)CCCCCNC(=O)c4ccc(c(c4)C(O)=O)-c4c5ccc(O)cc5oc5cc(=O)ccc45)nn3)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O > 2,645.79 > -24.13 > 60 > 38 > 16 > 59 $$$$ Mrv2206 07082205062D 200215 0 0 0 0 999 V2000 -9.4843 -3.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2432 -4.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8059 -5.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5647 -5.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1274 -6.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9313 -6.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1724 -5.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4939 -7.0073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2978 -6.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6643 -7.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2270 -7.8427 0.0000 N 0 3 0 0 0 0 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0 0 176177 1 0 0 0 0 139178 1 0 0 0 0 178179 2 0 0 0 0 137179 1 0 0 0 0 133180 1 0 0 0 0 180181 2 0 0 0 0 180182 1 0 0 0 0 182183 1 0 0 0 0 183184 1 0 0 0 0 184185 1 0 0 0 0 185186 1 0 0 0 0 186187 1 0 0 0 0 187188 1 0 0 0 0 188189 2 0 0 0 0 188190 1 0 0 0 0 190191 2 0 0 0 0 191192 1 0 0 0 0 192193 1 0 0 0 0 193194 1 0 0 0 0 193195 2 0 0 0 0 192196 2 0 0 0 0 196197 1 0 0 0 0 197198 2 0 0 0 0 190198 1 0 0 0 0 196199 1 0 0 0 0 199200 2 0 0 0 0 200201 1 0 0 0 0 201202 2 0 0 0 0 202203 1 0 0 0 0 203204 2 0 0 0 0 203205 1 0 0 0 0 205206 2 0 0 0 0 200206 1 0 0 0 0 206207 1 0 0 0 0 207208 1 0 0 0 0 208209 2 0 0 0 0 199209 1 0 0 0 0 209210 1 0 0 0 0 210211 2 0 0 0 0 211212 1 0 0 0 0 212213 1 0 0 0 0 212214 2 0 0 0 0 208214 1 0 0 0 0 M CHG 1 83 1 M END > 1,047 > CCCN(CC(=O)N(CCC)CC(=O)N(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 3,042.32 > -24.14 > 64 > 38 > 16 > 75 $$$$ Mrv2206 07082205062D 228243 0 0 0 0 999 V2000 -10.4541 -15.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5996 -14.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3756 -14.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5211 -13.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2972 -13.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9277 -14.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7822 -14.9060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7037 -13.8139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.8492 -13.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2187 -12.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3642 -11.6577 0.0000 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0 0 188190 1 0 0 0 0 161190 1 0 0 0 0 190191 1 0 0 0 0 153192 1 0 0 0 0 192193 2 0 0 0 0 151193 1 0 0 0 0 147194 1 0 0 0 0 194195 2 0 0 0 0 194196 1 0 0 0 0 196197 1 0 0 0 0 197198 1 0 0 0 0 198199 1 0 0 0 0 199200 1 0 0 0 0 200201 1 0 0 0 0 201202 1 0 0 0 0 202203 2 0 0 0 0 202204 1 0 0 0 0 204205 2 0 0 0 0 205206 1 0 0 0 0 206207 1 0 0 0 0 207208 1 0 0 0 0 207209 2 0 0 0 0 206210 2 0 0 0 0 210211 1 0 0 0 0 211212 2 0 0 0 0 204212 1 0 0 0 0 210213 1 0 0 0 0 213214 2 0 0 0 0 214215 1 0 0 0 0 215216 2 0 0 0 0 216217 1 0 0 0 0 217218 2 0 0 0 0 217219 1 0 0 0 0 219220 2 0 0 0 0 214220 1 0 0 0 0 220221 1 0 0 0 0 221222 1 0 0 0 0 222223 2 0 0 0 0 213223 1 0 0 0 0 223224 1 0 0 0 0 224225 2 0 0 0 0 225226 1 0 0 0 0 226227 1 0 0 0 0 226228 2 0 0 0 0 222228 1 0 0 0 0 M CHG 1 19 1 M END > 1,048 > CCCN(CC(=O)N(CCC)CC(=O)N(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCC)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 3,240.59 > -24.14 > 66 > 38 > 16 > 83 $$$$ Mrv2206 07082205062D 242257 0 0 0 0 999 V2000 0.0937 -17.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 -16.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 -16.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -15.8345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 -15.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 -16.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 -16.8604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 -15.7413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -14.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 -14.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 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0 202204 1 0 0 0 0 175204 1 0 0 0 0 204205 1 0 0 0 0 167206 1 0 0 0 0 206207 2 0 0 0 0 165207 1 0 0 0 0 161208 1 0 0 0 0 208209 2 0 0 0 0 208210 1 0 0 0 0 210211 1 0 0 0 0 211212 1 0 0 0 0 212213 1 0 0 0 0 213214 1 0 0 0 0 214215 1 0 0 0 0 215216 1 0 0 0 0 216217 2 0 0 0 0 216218 1 0 0 0 0 218219 2 0 0 0 0 219220 1 0 0 0 0 220221 1 0 0 0 0 221222 1 0 0 0 0 221223 2 0 0 0 0 220224 2 0 0 0 0 224225 1 0 0 0 0 225226 2 0 0 0 0 218226 1 0 0 0 0 224227 1 0 0 0 0 227228 2 0 0 0 0 228229 1 0 0 0 0 229230 2 0 0 0 0 230231 1 0 0 0 0 231232 2 0 0 0 0 231233 1 0 0 0 0 233234 2 0 0 0 0 228234 1 0 0 0 0 234235 1 0 0 0 0 235236 1 0 0 0 0 236237 2 0 0 0 0 227237 1 0 0 0 0 237238 1 0 0 0 0 238239 2 0 0 0 0 239240 1 0 0 0 0 240241 1 0 0 0 0 240242 2 0 0 0 0 236242 1 0 0 0 0 M CHG 1 104 1 M END > 1,049 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCC)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 3,438.85 > -24.15 > 68 > 38 > 16 > 91 $$$$ Mrv2206 07082205062D 238256 0 0 0 0 999 V2000 0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4050 -13.2453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1557 -12.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8274 -13.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5781 -13.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2497 -13.5191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6571 -12.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4078 -11.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4868 -11.0554 0.0000 C 0 0 0 0 0 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 6.3455 9.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6274 9.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 9.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 8.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 7.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 6.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 8.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 8.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 9.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 9.6743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 9.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 10.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 9.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0490 10.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9141 9.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9068 10.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6321 9.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3430 9.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 8.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3575 8.0998 0.0000 O 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4279 3.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0217 3.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4153 5.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2402 5.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6590 4.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4840 4.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8902 5.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7152 5.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4714 6.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6464 6.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2277 6.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4027 6.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9965 6.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1715 6.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7528 6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1590 7.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7402 8.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9839 7.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2081 -6.7982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5999 -7.3556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6448 -9.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7238 -8.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3165 -9.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0672 -9.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2375 -10.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9091 -11.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9854 -11.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0644 -10.9186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2347 -12.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5630 -11.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8123 -11.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7333 -12.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9826 -13.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9036 -13.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1529 -14.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3109 -12.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5602 -12.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3899 -11.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7183 -11.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1406 -11.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2197 -10.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 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0 0 96119 1 0 0 0 0 119120 1 0 0 0 0 119121 1 0 0 0 0 121122 1 0 0 0 0 121123 1 0 0 0 0 94123 1 0 0 0 0 123124 1 0 0 0 0 86125 1 0 0 0 0 125126 2 0 0 0 0 84126 1 0 0 0 0 80127 1 0 0 0 0 127128 1 0 0 0 0 128129 2 0 0 0 0 128130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 2 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 2 0 0 0 0 134138 1 0 0 0 0 138139 1 0 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 142143 2 0 0 0 0 142144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 149150 1 0 0 0 0 150151 1 0 0 0 0 151152 1 0 0 0 0 151153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 154156 1 0 0 0 0 156157 1 0 0 0 0 157158 1 0 0 0 0 158159 1 0 0 0 0 159160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 160163 1 0 0 0 0 163164 1 0 0 0 0 163165 1 0 0 0 0 165166 1 0 0 0 0 165167 1 0 0 0 0 158167 1 0 0 0 0 167168 1 0 0 0 0 156169 1 0 0 0 0 150169 1 0 0 0 0 169170 1 0 0 0 0 148171 1 0 0 0 0 171172 1 0 0 0 0 171173 1 0 0 0 0 173174 1 0 0 0 0 173175 1 0 0 0 0 146175 1 0 0 0 0 175176 1 0 0 0 0 130177 1 0 0 0 0 177178 1 0 0 0 0 178179 1 0 0 0 0 178180 2 0 0 0 0 26181 1 0 0 0 0 181182 2 0 0 0 0 181183 1 0 0 0 0 183184 1 0 0 0 0 184185 1 0 0 0 0 185186 1 0 0 0 0 186187 1 0 0 0 0 187188 1 0 0 0 0 188189 1 0 0 0 0 189190 2 0 0 0 0 189191 1 0 0 0 0 191192 2 0 0 0 0 192193 1 0 0 0 0 193194 1 0 0 0 0 194195 1 0 0 0 0 194196 2 0 0 0 0 193197 2 0 0 0 0 197198 1 0 0 0 0 198199 2 0 0 0 0 191199 1 0 0 0 0 197200 1 0 0 0 0 200201 2 0 0 0 0 201202 1 0 0 0 0 202203 2 0 0 0 0 203204 1 0 0 0 0 204205 2 0 0 0 0 204206 1 0 0 0 0 206207 2 0 0 0 0 201207 1 0 0 0 0 207208 1 0 0 0 0 208209 1 0 0 0 0 209210 2 0 0 0 0 200210 1 0 0 0 0 210211 1 0 0 0 0 211212 2 0 0 0 0 212213 1 0 0 0 0 213214 1 0 0 0 0 213215 2 0 0 0 0 209215 1 0 0 0 0 22216 1 0 0 0 0 216217 2 0 0 0 0 20217 1 0 0 0 0 12218 1 0 0 0 0 218219 1 0 0 0 0 218220 1 0 0 0 0 220221 1 0 0 0 0 220222 1 0 0 0 0 10222 1 0 0 0 0 222223 1 0 0 0 0 8224 1 0 0 0 0 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0 0 0 251252 2 0 0 0 0 242252 1 0 0 0 0 252253 1 0 0 0 0 253254 2 0 0 0 0 254255 1 0 0 0 0 255256 1 0 0 0 0 255257 2 0 0 0 0 251257 1 0 0 0 0 M CHG 1 12 1 M END > 1,051 > CCCN(CC(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CN(CCC)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CN(CCC)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 3,661.95 > -31.74 > 81 > 49 > 20 > 88 $$$$ Mrv2206 07082205062D 278297 0 0 0 0 999 V2000 0.6013 -14.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -13.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -12.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -12.4815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 -12.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -12.6454 0.0000 C 0 0 0 0 0 0 0 0 0 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5.4457 6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 5.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 5.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3360 5.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 5.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6863 4.7941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4964 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7664 5.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0365 4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7664 3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3065 2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1167 3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6567 2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4669 2.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7369 3.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5471 3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0872 2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8973 3.0791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8171 2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0070 1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7369 1.2082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9268 1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6567 0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8466 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5766 -0.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3065 0.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5766 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3867 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3867 3.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1968 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0003 3.8275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4669 4.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8466 4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 33 42 1 0 0 0 0 42 43 1 0 0 0 0 31 44 1 0 0 0 0 25 44 1 0 0 0 0 44 45 1 0 0 0 0 23 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 21 50 1 0 0 0 0 50 51 1 0 0 0 0 5 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 81 90 1 0 0 0 0 90 91 1 0 0 0 0 79 92 1 0 0 0 0 73 92 1 0 0 0 0 92 93 1 0 0 0 0 71 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 69 98 1 0 0 0 0 98 99 1 0 0 0 0 61100 4 0 0 0 0 100101 4 0 0 0 0 59101 4 0 0 0 0 55102 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 2 0 0 0 0 110112 1 0 0 0 0 112113 4 0 0 0 0 113114 4 0 0 0 0 114115 4 0 0 0 0 115116 1 0 0 0 0 116117 4 0 0 0 0 117118 4 0 0 0 0 118119 4 0 0 0 0 119120 4 0 0 0 0 120121 2 0 0 0 0 120122 4 0 0 0 0 122123 4 0 0 0 0 117123 1 0 0 0 0 123124 4 0 0 0 0 124125 4 0 0 0 0 125126 4 0 0 0 0 126127 4 0 0 0 0 127128 1 0 0 0 0 127129 4 0 0 0 0 129130 4 0 0 0 0 130131 4 0 0 0 0 116131 4 0 0 0 0 125131 4 0 0 0 0 115132 4 0 0 0 0 132133 1 0 0 0 0 133134 2 0 0 0 0 133135 1 0 0 0 0 132136 4 0 0 0 0 112136 4 0 0 0 0 M CHG 1 9 1 M STY 1 1 DAT M SAL 1 1 11 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,071 > NC1CC(N)C(OC2OC(CNC(=O)CCCc3cn(CCCN(CC(=O)N(CCC[n+]4n[nH]cc4CCCC(=O)NCC4OC(OC5C(N)CC(N)C(OC6OC(CO)C(O)C(N)C6O)C5O)C(O)C(O)C4O)CC(N)=O)C(=O)CCCCCNC(=O)c4ccc(c(c4)C(O)=O)-c4c5ccc(O)cc5oc5cc(=O)ccc45)nn3)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O > 1,927.03 > -19.18 > 42 > 27 > 12 > 42 $$$$ Mrv2206 07082205062D 142153 0 0 0 0 999 V2000 10.7171 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3744 9.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1813 9.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5169 10.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3374 10.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6729 11.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4934 11.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9783 10.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8290 12.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6494 12.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9850 12.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8055 13.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1410 13.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9615 13.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4464 13.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1109 12.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2904 12.3467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5958 11.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4163 11.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9012 11.1843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7518 12.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5723 12.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9079 13.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4230 14.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7585 14.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2736 15.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6092 16.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5790 14.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9146 15.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0639 14.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8844 14.3715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7284 13.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2133 12.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2669 13.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6025 14.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6561 14.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9917 15.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8356 14.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3507 15.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5001 13.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6796 13.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5938 8.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0418 8.3269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 -1.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1852 1.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7372 0.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3247 -0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5178 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9047 -0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0762 -1.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4631 -1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6346 -2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4193 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0215 -3.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1931 -4.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5800 -4.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7515 -5.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1384 -5.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3099 -6.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0946 -7.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7077 -6.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5361 -5.6864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4923 -6.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6638 -7.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4484 -7.8103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0507 -8.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2222 -8.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0069 -9.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6199 -8.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4046 -8.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0177 -8.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8023 -8.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5761 -9.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3607 -9.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9630 -10.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1345 -11.0381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1784 -9.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5653 -10.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2661 -7.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6530 -8.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3538 -5.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7407 -6.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1823 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3976 -4.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7954 -4.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6238 -3.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 32 45 1 0 0 0 0 26 45 1 0 0 0 0 45 46 1 0 0 0 0 24 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 22 51 1 0 0 0 0 51 52 1 0 0 0 0 14 53 4 0 0 0 0 53 54 4 0 0 0 0 12 54 4 0 0 0 0 8 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 4 0 0 0 0 66 67 4 0 0 0 0 67 68 4 0 0 0 0 68 69 1 0 0 0 0 69 70 4 0 0 0 0 70 71 4 0 0 0 0 71 72 4 0 0 0 0 72 73 4 0 0 0 0 73 74 2 0 0 0 0 73 75 4 0 0 0 0 75 76 4 0 0 0 0 70 76 1 0 0 0 0 76 77 4 0 0 0 0 77 78 4 0 0 0 0 78 79 4 0 0 0 0 79 80 4 0 0 0 0 80 81 1 0 0 0 0 80 82 4 0 0 0 0 82 83 4 0 0 0 0 83 84 4 0 0 0 0 69 84 4 0 0 0 0 78 84 4 0 0 0 0 68 85 4 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 85 89 4 0 0 0 0 65 89 4 0 0 0 0 4 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 4 0 0 0 0 97 98 4 0 0 0 0 98 99 4 0 0 0 0 99100 4 0 0 0 0 96100 4 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 104106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 113115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 116118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 122125 1 0 0 0 0 125126 1 0 0 0 0 125127 1 0 0 0 0 127128 1 0 0 0 0 127129 1 0 0 0 0 120129 1 0 0 0 0 129130 1 0 0 0 0 118131 1 0 0 0 0 112131 1 0 0 0 0 131132 1 0 0 0 0 110133 1 0 0 0 0 133134 1 0 0 0 0 133135 1 0 0 0 0 135136 1 0 0 0 0 135137 1 0 0 0 0 108137 1 0 0 0 0 137138 1 0 0 0 0 92139 1 0 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 140142 2 0 0 0 0 M CHG 1 96 1 M STY 1 1 DAT M SAL 1 1 98 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,072 > CCCN(C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O > 2,012.13 > -18.42 > 43 > 27 > 12 > 44 $$$$ Mrv2206 07082205062D 149160 0 0 0 0 999 V2000 8.6757 11.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1861 12.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8799 13.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0633 13.3768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5530 12.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7364 12.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2261 12.1982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 11.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3488 11.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6550 10.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 12.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 13.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 11.6679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 11.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 11.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 10.6071 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4211 10.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 9.8648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 9.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 9.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2441 9.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 8.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 8.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 8.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 9.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 8.6731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 9.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9748 8.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6088 9.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3830 9.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0169 9.6868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7911 9.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4251 9.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2849 10.7427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1993 9.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3395 8.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1137 8.5466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7056 8.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8458 7.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2118 6.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4376 7.2478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8037 6.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 7.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 6.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9439 5.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 5.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7181 5.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8584 4.8088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3521 6.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1263 5.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9314 8.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2974 8.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 8.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9820 7.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8893 7.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5249 7.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1151 8.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 7.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 10.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 10.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 9.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 10.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 14.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 14.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2674 14.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0840 14.6732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5943 15.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7985 16.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4923 17.5018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6925 17.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6380 18.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9400 18.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9719 19.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7017 20.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7336 21.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 21.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4635 21.3853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4953 22.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2252 22.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2571 23.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9869 23.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0188 24.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3208 25.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3526 25.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0825 26.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6546 26.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9248 25.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2268 26.3868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 25.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1630 24.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 25.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4969 26.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 26.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8307 27.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5606 27.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 26.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 26.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0372 25.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3073 24.8484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7352 24.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7033 23.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5909 24.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5591 23.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6849 23.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4148 23.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6531 22.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3511 22.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9232 22.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8913 21.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4041 18.8337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9320 18.1998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3902 13.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3583 13.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2067 13.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5129 13.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3295 12.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6357 12.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4522 12.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 11.2554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0853 11.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8812 10.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3708 9.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6770 8.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4936 8.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7998 8.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6163 7.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1266 8.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9432 8.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2494 7.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0659 7.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7390 7.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9225 7.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4122 6.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5956 6.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0853 6.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2687 6.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 5.4804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9625 6.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4729 7.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8204 9.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5184 8.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3308 10.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6977 10.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 18 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 42 51 1 0 0 0 0 51 52 1 0 0 0 0 40 53 1 0 0 0 0 34 53 1 0 0 0 0 53 54 1 0 0 0 0 32 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 30 59 1 0 0 0 0 59 60 1 0 0 0 0 14 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 4 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 4 0 0 0 0 73 74 4 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 96 99 1 0 0 0 0 99100 1 0 0 0 0 99101 1 0 0 0 0 101102 1 0 0 0 0 101103 1 0 0 0 0 94103 1 0 0 0 0 103104 1 0 0 0 0 92105 1 0 0 0 0 86105 1 0 0 0 0 105106 1 0 0 0 0 84107 1 0 0 0 0 107108 1 0 0 0 0 107109 1 0 0 0 0 109110 1 0 0 0 0 109111 1 0 0 0 0 82111 1 0 0 0 0 111112 1 0 0 0 0 74113 4 0 0 0 0 113114 4 0 0 0 0 72114 4 0 0 0 0 68115 1 0 0 0 0 115116 2 0 0 0 0 115117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 2 0 0 0 0 123125 1 0 0 0 0 125126 4 0 0 0 0 126127 4 0 0 0 0 127128 4 0 0 0 0 128129 1 0 0 0 0 129130 4 0 0 0 0 130131 4 0 0 0 0 131132 4 0 0 0 0 132133 4 0 0 0 0 133134 2 0 0 0 0 133135 4 0 0 0 0 135136 4 0 0 0 0 130136 1 0 0 0 0 136137 4 0 0 0 0 137138 4 0 0 0 0 138139 4 0 0 0 0 139140 4 0 0 0 0 140141 1 0 0 0 0 140142 4 0 0 0 0 142143 4 0 0 0 0 143144 4 0 0 0 0 129144 4 0 0 0 0 138144 4 0 0 0 0 128145 4 0 0 0 0 145146 1 0 0 0 0 146147 2 0 0 0 0 146148 1 0 0 0 0 145149 4 0 0 0 0 125149 4 0 0 0 0 M CHG 1 18 1 M STY 1 1 DAT M SAL 1 1 20 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,073 > CCCN(CC(=O)N(CCC)C(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 2,111.27 > -18.42 > 44 > 27 > 12 > 48 $$$$ Mrv2206 07082205062D 156167 0 0 0 0 999 V2000 10.0211 14.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5838 15.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3426 16.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 16.3043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9761 15.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1722 15.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 16.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6095 15.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8507 14.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6545 14.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8957 13.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8057 15.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2430 14.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4842 14.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 15.0512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 15.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 16.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 17.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 14.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 13.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 14.6335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 14.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 14.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 13.7981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0173 14.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 14.4857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 13.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 13.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 12.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 11.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 12.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 11.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 11.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 12.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 11.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 12.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 11.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9053 11.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 11.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5093 10.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 10.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0858 10.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6898 9.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3656 8.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2937 8.1767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1133 9.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7891 8.8741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7173 8.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9696 7.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8977 6.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 6.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5736 6.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5017 5.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 6.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9971 6.2841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3931 7.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1408 7.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1851 10.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9328 10.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 12.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7248 13.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 13.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 14.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 12.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 13.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 15.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 15.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 15.0048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 16.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2976 17.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4938 17.2789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 17.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6641 17.5109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2268 18.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9857 18.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5484 19.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3072 20.2955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5272 20.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5416 21.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 21.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9834 22.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7428 23.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8434 23.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1846 24.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6029 24.1679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7035 24.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4629 25.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5635 26.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3229 26.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4235 27.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7647 27.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8653 28.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6247 28.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2065 29.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4470 28.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7882 29.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3464 27.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5870 27.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9281 28.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0287 28.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3699 29.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4705 30.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2299 30.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6105 29.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9516 29.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5099 28.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7504 27.9660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1687 27.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0681 26.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0053 27.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9047 26.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9818 25.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7412 26.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8812 25.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5400 24.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1217 24.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0212 23.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3306 21.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8038 20.9544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9053 16.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8047 15.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7091 16.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9503 15.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7541 15.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9953 14.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7991 14.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0403 13.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8441 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4068 14.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0853 12.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5226 12.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7637 11.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5676 11.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8087 10.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6126 10.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1753 10.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9791 10.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2203 9.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0241 9.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6576 9.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8537 9.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2910 8.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4872 9.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9245 8.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1207 8.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5580 8.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8795 9.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4422 10.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2460 9.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1303 11.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9341 11.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5930 11.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4968 12.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8891 12.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 25 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 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0 112113 1 0 0 0 0 91114 1 0 0 0 0 114115 1 0 0 0 0 114116 1 0 0 0 0 116117 1 0 0 0 0 116118 1 0 0 0 0 89118 1 0 0 0 0 118119 1 0 0 0 0 81120 4 0 0 0 0 120121 4 0 0 0 0 79121 4 0 0 0 0 75122 1 0 0 0 0 122123 2 0 0 0 0 122124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 130131 2 0 0 0 0 130132 1 0 0 0 0 132133 4 0 0 0 0 133134 4 0 0 0 0 134135 4 0 0 0 0 135136 1 0 0 0 0 136137 4 0 0 0 0 137138 4 0 0 0 0 138139 4 0 0 0 0 139140 4 0 0 0 0 140141 2 0 0 0 0 140142 4 0 0 0 0 142143 4 0 0 0 0 137143 1 0 0 0 0 143144 4 0 0 0 0 144145 4 0 0 0 0 145146 4 0 0 0 0 146147 4 0 0 0 0 147148 1 0 0 0 0 147149 4 0 0 0 0 149150 4 0 0 0 0 150151 4 0 0 0 0 136151 4 0 0 0 0 145151 4 0 0 0 0 135152 4 0 0 0 0 152153 1 0 0 0 0 153154 2 0 0 0 0 153155 1 0 0 0 0 152156 4 0 0 0 0 132156 4 0 0 0 0 M CHG 1 25 1 M STY 1 1 DAT M SAL 1 1 27 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,074 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)C(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 2,210.40 > -18.42 > 45 > 27 > 12 > 52 $$$$ Mrv2206 07082205062D 163174 0 0 0 0 999 V2000 10.7145 16.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2949 16.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0772 17.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2793 17.6980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6989 17.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9009 17.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6833 18.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3206 16.7347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5382 15.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3362 15.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5538 14.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5226 16.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 16.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 15.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 16.5672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 17.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 17.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 18.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5639 15.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 16.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 16.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 15.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 14.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2012 14.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 13.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 15.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 16.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 15.2269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 15.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 15.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 14.4731 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1839 13.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 13.2806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 13.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 14.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 15.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 16.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 16.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 16.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 16.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 17.5305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 17.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4806 18.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3047 18.3415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 19.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5071 19.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9528 18.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5745 17.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7504 17.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 16.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8443 17.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2901 16.3367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2227 17.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0468 17.8030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4925 17.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1142 16.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5599 15.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1816 14.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6274 14.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3840 15.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8298 15.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7623 16.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5864 16.4924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3166 17.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6949 17.8808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7769 18.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1552 19.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 19.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 20.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 19.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 20.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 18.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 18.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 14.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 13.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 13.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 14.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0616 18.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2636 18.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6420 19.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4399 18.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0203 19.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8027 20.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3830 20.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1654 21.6351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6813 22.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2284 22.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5201 23.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9976 24.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2892 25.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7668 25.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9526 25.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0584 26.5605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5360 27.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8276 27.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3051 28.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5968 29.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0743 30.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2602 29.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9685 29.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4910 28.4759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1543 28.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6318 29.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8177 29.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9235 30.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4010 31.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6927 31.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5069 31.9347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7986 32.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6127 32.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1352 32.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2761 33.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5677 34.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4619 33.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9394 33.8501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1702 32.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3561 32.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7377 30.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0294 31.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4110 29.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7027 30.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9335 28.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7476 29.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6418 28.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1643 27.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4326 22.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3937 21.9267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6576 18.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5327 17.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4556 17.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6732 17.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4712 16.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6888 16.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4868 15.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7044 15.0594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5024 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0827 15.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7200 14.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1397 13.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3573 12.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1553 12.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3729 11.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1709 11.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7512 12.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5492 11.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7668 11.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5648 10.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 10.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3885 10.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8082 10.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0102 10.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4298 9.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6319 9.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0515 9.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4142 10.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9946 11.2899 0.0000 C 0 0 0 0 0 0 0 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143158 4 0 0 0 0 152158 4 0 0 0 0 142159 4 0 0 0 0 159160 1 0 0 0 0 160161 2 0 0 0 0 160162 1 0 0 0 0 159163 4 0 0 0 0 139163 4 0 0 0 0 M CHG 1 32 1 M STY 1 1 DAT M SAL 1 1 34 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,075 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)C(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCC)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 2,309.53 > -18.43 > 46 > 27 > 12 > 56 $$$$ Mrv2206 07082205062D 177188 0 0 0 0 999 V2000 12.8283 20.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4438 20.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2760 21.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4925 21.7288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8769 21.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0934 21.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9256 22.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4779 20.8888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6458 20.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4292 19.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5971 19.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6944 21.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0788 20.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2467 19.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2954 20.8565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1275 21.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7431 22.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5752 23.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6798 20.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 20.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7284 21.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 20.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4486 19.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 18.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 18.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4973 20.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 19.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 18.9179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 19.9841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 20.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 21.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 22.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 19.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 19.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 20.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 19.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 18.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 18.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 17.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 19.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 20.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 18.8533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 19.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 18.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 18.2717 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9197 18.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 17.7343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 17.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 17.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 17.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 16.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 15.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 16.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 17.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8194 15.7880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 16.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 15.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 16.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 15.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 16.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1062 15.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1025 14.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3862 14.5344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 14.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5314 14.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2440 14.5215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 15.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 16.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 15.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9603 14.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6730 14.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6692 13.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9529 13.2808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3893 14.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1019 14.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3930 15.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1093 16.1586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 16.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6841 16.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 16.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 17.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 14.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 14.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 14.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 13.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 14.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 14.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 18.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 17.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4048 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0 0 0 161163 4 0 0 0 0 163164 4 0 0 0 0 158164 1 0 0 0 0 164165 4 0 0 0 0 165166 4 0 0 0 0 166167 4 0 0 0 0 167168 4 0 0 0 0 168169 1 0 0 0 0 168170 4 0 0 0 0 170171 4 0 0 0 0 171172 4 0 0 0 0 157172 4 0 0 0 0 166172 4 0 0 0 0 156173 4 0 0 0 0 173174 1 0 0 0 0 174175 2 0 0 0 0 174176 1 0 0 0 0 173177 4 0 0 0 0 153177 4 0 0 0 0 M CHG 1 46 1 M STY 1 1 DAT M SAL 1 1 48 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,076 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)C(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 2,507.80 > -18.43 > 48 > 27 > 12 > 64 $$$$ Mrv2206 07082205062D 186201 0 0 0 0 999 V2000 5.8138 8.3403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 9.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 9.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5789 10.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 10.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 9.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 9.2897 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2673 8.5110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 8.0112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 8.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 9.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 9.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 10.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 11.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 11.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 10.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 11.8968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 11.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 12.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 12.3439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 13.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2836 12.8957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 12.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4206 12.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9203 12.6865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7391 11.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 10.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 9.8517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 10.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 10.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 9.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0582 9.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3767 8.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1951 8.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5136 7.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 7.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1955 7.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 7.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 7.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7401 8.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 8.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 11.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 11.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 13.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 14.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 13.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 14.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 13.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 13.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0487 11.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 11.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8709 11.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3407 11.7988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1629 11.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5153 10.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0455 10.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3979 9.5609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2085 9.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3131 8.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0366 8.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0551 7.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3501 6.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3686 6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0921 5.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6636 5.6864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6821 4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9770 4.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 3.6084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 3.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3090 2.3552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0325 1.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7376 2.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7191 3.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4611 1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4796 1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2031 0.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7746 0.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7931 -0.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5166 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2216 -0.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9452 -0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6502 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3738 -0.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9637 -1.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6872 -1.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2587 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2772 -2.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5351 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -1.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0510 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3460 0.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5669 3.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 3.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5484 4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8249 4.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2535 4.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 5.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5671 8.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0015 8.8374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 12.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1662 12.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4582 13.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2804 13.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7502 13.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3979 14.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8677 15.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5153 16.0033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7047 16.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6001 16.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8766 17.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 18.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5631 18.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5446 19.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8211 19.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2496 19.8778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2311 20.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9362 21.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6597 20.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3648 21.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0883 20.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1068 19.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4018 19.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6782 19.9099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4203 18.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1438 18.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1623 17.4675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8488 18.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5724 18.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2774 18.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2589 19.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9640 20.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9455 20.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6505 21.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6875 19.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3925 20.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 18.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4295 18.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0010 18.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0195 17.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8303 19.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5354 19.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3463 21.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0513 22.4163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6227 22.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 23.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9177 21.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1941 22.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3461 17.3274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9117 16.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6328 12.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6513 11.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4550 12.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8074 11.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6296 11.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9819 10.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8042 10.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1565 9.9678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9787 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4486 10.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3311 9.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8613 8.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2137 7.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0359 7.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3882 6.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2104 6.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6803 7.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5025 7.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8549 6.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6771 6.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3850 6.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5628 6.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0930 5.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2708 5.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8009 4.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9787 4.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5089 4.2036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6264 5.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0962 6.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9184 6.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5057 8.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3279 8.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0514 7.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7977 8.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1533 9.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 33 42 1 0 0 0 0 42 43 1 0 0 0 0 31 44 1 0 0 0 0 25 44 1 0 0 0 0 44 45 1 0 0 0 0 23 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 21 50 1 0 0 0 0 50 51 1 0 0 0 0 5 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 81 90 1 0 0 0 0 90 91 1 0 0 0 0 79 92 1 0 0 0 0 73 92 1 0 0 0 0 92 93 1 0 0 0 0 71 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 69 98 1 0 0 0 0 98 99 1 0 0 0 0 61100 4 0 0 0 0 100101 4 0 0 0 0 59101 4 0 0 0 0 55102 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 4 0 0 0 0 110111 4 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 2 0 0 0 0 115117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 124126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 127129 1 0 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 133136 1 0 0 0 0 136137 1 0 0 0 0 136138 1 0 0 0 0 138139 1 0 0 0 0 138140 1 0 0 0 0 131140 1 0 0 0 0 140141 1 0 0 0 0 129142 1 0 0 0 0 123142 1 0 0 0 0 142143 1 0 0 0 0 121144 1 0 0 0 0 144145 1 0 0 0 0 144146 1 0 0 0 0 146147 1 0 0 0 0 146148 1 0 0 0 0 119148 1 0 0 0 0 148149 1 0 0 0 0 111150 4 0 0 0 0 150151 4 0 0 0 0 109151 4 0 0 0 0 105152 1 0 0 0 0 152153 2 0 0 0 0 152154 1 0 0 0 0 154155 1 0 0 0 0 155156 1 0 0 0 0 156157 1 0 0 0 0 157158 1 0 0 0 0 158159 1 0 0 0 0 159160 1 0 0 0 0 160161 2 0 0 0 0 160162 1 0 0 0 0 162163 4 0 0 0 0 163164 4 0 0 0 0 164165 4 0 0 0 0 165166 1 0 0 0 0 166167 4 0 0 0 0 167168 4 0 0 0 0 168169 4 0 0 0 0 169170 4 0 0 0 0 170171 2 0 0 0 0 170172 4 0 0 0 0 172173 4 0 0 0 0 167173 1 0 0 0 0 173174 4 0 0 0 0 174175 4 0 0 0 0 175176 4 0 0 0 0 176177 4 0 0 0 0 177178 1 0 0 0 0 177179 4 0 0 0 0 179180 4 0 0 0 0 180181 4 0 0 0 0 166181 4 0 0 0 0 175181 4 0 0 0 0 165182 4 0 0 0 0 182183 1 0 0 0 0 183184 2 0 0 0 0 183185 1 0 0 0 0 182186 4 0 0 0 0 162186 4 0 0 0 0 M CHG 1 9 1 M STY 1 1 DAT M SAL 1 1 11 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,077 > NC1CC(N)C(OC2OC(CNC(=O)CCCc3cn(CCCN(CC(=O)N(CCCn4cc(CCCC(=O)NCC5OC(OC6C(N)CC(N)C(OC7OC(CO)C(O)C(N)C7O)C6O)C(O)C(O)C5O)nn4)CC(=O)N(CCC[n+]4n[nH]cc4CCCC(=O)NCC4OC(OC5C(N)CC(N)C(OC6OC(CO)C(O)C(N)C6O)C5O)C(O)C(O)C4O)CC(N)=O)C(=O)CCCCCNC(=O)c4ccc(c(c4)C(O)=O)-c4c5ccc(O)cc5oc5cc(=O)ccc45)nn3)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O > 2,645.79 > -24.13 > 60 > 38 > 16 > 59 $$$$ Mrv2206 07082205062D 200215 0 0 0 0 999 V2000 5.5196 17.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 16.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 15.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 15.0512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 14.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 14.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 15.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 14.0302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 14.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 13.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 13.1948 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9342 12.3850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 11.9850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 12.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 13.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 14.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 14.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 15.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 15.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 14.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 16.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 16.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 16.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4415 17.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 18.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 19.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 19.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6412 19.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 19.0826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0412 20.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 21.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 21.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 21.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3664 21.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 22.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5912 22.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9911 23.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 23.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 22.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 24.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 24.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 24.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 24.7686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3413 23.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 23.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 20.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 20.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 18.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 18.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 17.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9161 17.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6913 16.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1163 16.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 13.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 12.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 12.8235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 11.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2430 14.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4842 14.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8057 15.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6095 15.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8507 14.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6545 14.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8957 13.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3330 12.9164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4904 12.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7688 11.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6682 10.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3270 10.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2264 9.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8853 9.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6447 9.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7847 8.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4435 7.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3429 6.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5835 6.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4829 5.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7234 5.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0646 5.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3051 5.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 4.8335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 6.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 6.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0881 7.4643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5063 7.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6069 8.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 8.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 8.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 8.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 8.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 8.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 9.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 10.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3899 9.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4905 10.7397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0487 9.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 9.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1652 6.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9246 7.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 5.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0411 4.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9011 5.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5600 5.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0017 6.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7612 6.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1654 12.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5142 13.0169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1722 15.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 16.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9761 15.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 16.3043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3426 16.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5838 15.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0211 14.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2976 17.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4938 17.2789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8603 17.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6641 17.5109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2268 18.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9857 18.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5484 19.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3072 20.2955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8038 20.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3306 21.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5993 22.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0580 23.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3267 23.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7855 24.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9756 24.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0541 25.2156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5129 25.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7816 26.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2404 27.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5090 28.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9678 28.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1580 28.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8893 27.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4305 27.0837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0795 27.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 28.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7284 28.0143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8069 28.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2657 29.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5343 30.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3442 30.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6128 31.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4227 31.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9639 30.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0716 31.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3403 32.6945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2618 31.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7206 32.3798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 30.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 30.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 29.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8854 29.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3189 28.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5875 28.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8601 27.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6699 27.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5914 26.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1326 26.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5416 21.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5272 20.5642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9053 16.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8047 15.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7091 16.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9503 15.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7541 15.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9953 14.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7991 14.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0403 13.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8441 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4068 14.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0853 12.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5226 12.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7637 11.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5676 11.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8087 10.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6126 10.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1753 10.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9791 10.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2203 9.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0241 9.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6576 9.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8537 9.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2910 8.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4872 9.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9245 8.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1207 8.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5580 8.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8795 9.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4422 10.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2460 9.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1303 11.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9341 11.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5930 11.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4968 12.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8891 12.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 36 45 1 0 0 0 0 45 46 1 0 0 0 0 34 47 1 0 0 0 0 28 47 1 0 0 0 0 47 48 1 0 0 0 0 26 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 24 53 1 0 0 0 0 53 54 1 0 0 0 0 8 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 4 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 4 0 0 0 0 67 68 4 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 90 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 95 97 1 0 0 0 0 88 97 1 0 0 0 0 97 98 1 0 0 0 0 86 99 1 0 0 0 0 80 99 1 0 0 0 0 99100 1 0 0 0 0 78101 1 0 0 0 0 101102 1 0 0 0 0 101103 1 0 0 0 0 103104 1 0 0 0 0 103105 1 0 0 0 0 76105 1 0 0 0 0 105106 1 0 0 0 0 68107 4 0 0 0 0 107108 4 0 0 0 0 66108 4 0 0 0 0 62109 1 0 0 0 0 109110 2 0 0 0 0 109111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 112116 1 0 0 0 0 116117 2 0 0 0 0 116118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 4 0 0 0 0 124125 4 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 129131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 138140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 141143 1 0 0 0 0 143144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 147150 1 0 0 0 0 150151 1 0 0 0 0 150152 1 0 0 0 0 152153 1 0 0 0 0 152154 1 0 0 0 0 145154 1 0 0 0 0 154155 1 0 0 0 0 143156 1 0 0 0 0 137156 1 0 0 0 0 156157 1 0 0 0 0 135158 1 0 0 0 0 158159 1 0 0 0 0 158160 1 0 0 0 0 160161 1 0 0 0 0 160162 1 0 0 0 0 133162 1 0 0 0 0 162163 1 0 0 0 0 125164 4 0 0 0 0 164165 4 0 0 0 0 123165 4 0 0 0 0 119166 1 0 0 0 0 166167 2 0 0 0 0 166168 1 0 0 0 0 168169 1 0 0 0 0 169170 1 0 0 0 0 170171 1 0 0 0 0 171172 1 0 0 0 0 172173 1 0 0 0 0 173174 1 0 0 0 0 174175 2 0 0 0 0 174176 1 0 0 0 0 176177 4 0 0 0 0 177178 4 0 0 0 0 178179 4 0 0 0 0 179180 1 0 0 0 0 180181 4 0 0 0 0 181182 4 0 0 0 0 182183 4 0 0 0 0 183184 4 0 0 0 0 184185 2 0 0 0 0 184186 4 0 0 0 0 186187 4 0 0 0 0 181187 1 0 0 0 0 187188 4 0 0 0 0 188189 4 0 0 0 0 189190 4 0 0 0 0 190191 4 0 0 0 0 191192 1 0 0 0 0 191193 4 0 0 0 0 193194 4 0 0 0 0 194195 4 0 0 0 0 180195 4 0 0 0 0 189195 4 0 0 0 0 179196 4 0 0 0 0 196197 1 0 0 0 0 197198 2 0 0 0 0 197199 1 0 0 0 0 196200 4 0 0 0 0 176200 4 0 0 0 0 M CHG 1 12 1 M STY 1 1 DAT M SAL 1 1 14 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,078 > CCCN(CC(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CN(CCC)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 2,844.05 > -24.13 > 62 > 38 > 16 > 67 $$$$ Mrv2206 07082205062D 214229 0 0 0 0 999 V2000 1.1711 19.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 18.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 18.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 17.4355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 16.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 16.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 17.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 16.2283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 16.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 15.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 15.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 15.1262 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9113 14.3360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 13.8665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 14.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 15.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 15.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0896 16.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 17.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3813 17.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 16.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8507 17.8588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6729 17.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1424 18.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 19.2157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2591 19.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9063 20.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3757 21.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0229 22.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2007 22.1314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4924 22.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3146 22.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7841 23.3535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6674 21.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4897 21.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9591 22.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6063 23.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0758 23.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7230 24.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1924 25.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8980 23.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3675 24.5756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2508 23.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0730 23.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7813 22.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1341 21.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1980 21.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5508 20.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0813 19.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8599 20.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4341 19.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2563 19.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9646 18.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3174 17.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 15.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 14.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 14.9161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 14.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 17.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 16.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 17.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 17.8814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 17.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 17.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 16.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 18.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 19.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 18.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 19.0886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1952 19.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8736 20.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 21.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 21.5553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 22.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 22.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 23.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 23.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 23.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 23.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 23.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 24.6803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 24.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 25.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 25.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 26.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0145 26.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 25.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 24.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 24.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 24.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 24.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7297 23.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6969 24.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5217 24.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9505 24.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5545 23.3845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9833 22.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 21.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 21.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8081 22.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5693 22.3806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2041 23.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0289 23.4414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 24.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1712 24.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 25.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 26.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 26.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 27.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 26.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 27.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 26.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 26.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 21.7253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 21.1594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 18.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 17.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6867 19.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4325 18.8524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4998 18.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2456 17.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3129 16.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1109 19.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0435 20.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8566 18.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5351 19.4385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2808 19.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3482 18.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6698 17.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4677 20.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7219 20.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1461 20.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8919 20.3774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5703 20.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5029 21.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1814 22.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1140 22.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7396 23.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4215 24.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8503 24.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4543 25.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8831 26.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4872 27.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6624 27.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9160 27.8217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5200 28.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9489 29.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5529 29.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9817 30.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5857 31.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7610 31.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3321 30.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7281 29.9930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 30.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1114 31.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2866 31.4785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5402 32.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1442 32.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3195 32.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8906 32.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0659 32.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6370 31.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8123 31.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 32.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8451 32.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0987 33.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7027 34.3736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9235 33.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3523 34.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3650 32.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7938 32.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8065 30.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2353 31.3647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2025 29.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0272 29.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7736 29.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1696 28.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5992 24.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 23.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9592 19.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6863 18.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7050 19.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 18.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5181 18.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5855 17.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 16.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3986 16.0301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1443 15.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8227 16.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2117 14.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5333 14.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6006 13.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3464 13.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4137 12.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1595 12.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8379 12.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5837 12.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6510 11.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3968 10.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9726 10.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2268 11.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5484 10.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8027 11.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1243 10.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3785 10.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7001 10.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3111 11.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9896 12.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7353 11.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0248 13.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7705 13.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3083 12.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4490 13.7966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9574 14.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 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0 0 0 180182 1 0 0 0 0 182183 1 0 0 0 0 183184 1 0 0 0 0 184185 1 0 0 0 0 185186 1 0 0 0 0 186187 1 0 0 0 0 187188 1 0 0 0 0 188189 2 0 0 0 0 188190 1 0 0 0 0 190191 4 0 0 0 0 191192 4 0 0 0 0 192193 4 0 0 0 0 193194 1 0 0 0 0 194195 4 0 0 0 0 195196 4 0 0 0 0 196197 4 0 0 0 0 197198 4 0 0 0 0 198199 2 0 0 0 0 198200 4 0 0 0 0 200201 4 0 0 0 0 195201 1 0 0 0 0 201202 4 0 0 0 0 202203 4 0 0 0 0 203204 4 0 0 0 0 204205 4 0 0 0 0 205206 1 0 0 0 0 205207 4 0 0 0 0 207208 4 0 0 0 0 208209 4 0 0 0 0 194209 4 0 0 0 0 203209 4 0 0 0 0 193210 4 0 0 0 0 210211 1 0 0 0 0 211212 2 0 0 0 0 211213 1 0 0 0 0 210214 4 0 0 0 0 190214 4 0 0 0 0 M CHG 1 12 1 M STY 1 1 DAT M SAL 1 1 14 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,079 > CCCN(CC(=O)N(CCC)CC(=O)N(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 3,042.32 > -24.14 > 64 > 38 > 16 > 75 $$$$ Mrv2206 07082205062D 228243 0 0 0 0 999 V2000 1.6397 24.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 23.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 22.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 22.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 21.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 21.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 22.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 21.2895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 21.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 21.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 16.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5914 20.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 20.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 20.7295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 19.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 21.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 20.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 22.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 22.0456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 21.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 20.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 20.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1133 22.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9678 23.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 22.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 22.8296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 23.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 24.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8593 24.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 22.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4413 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0 198199 1 0 0 0 0 199200 1 0 0 0 0 200201 1 0 0 0 0 201202 1 0 0 0 0 202203 2 0 0 0 0 202204 1 0 0 0 0 204205 4 0 0 0 0 205206 4 0 0 0 0 206207 4 0 0 0 0 207208 1 0 0 0 0 208209 4 0 0 0 0 209210 4 0 0 0 0 210211 4 0 0 0 0 211212 4 0 0 0 0 212213 2 0 0 0 0 212214 4 0 0 0 0 214215 4 0 0 0 0 209215 1 0 0 0 0 215216 4 0 0 0 0 216217 4 0 0 0 0 217218 4 0 0 0 0 218219 4 0 0 0 0 219220 1 0 0 0 0 219221 4 0 0 0 0 221222 4 0 0 0 0 222223 4 0 0 0 0 208223 4 0 0 0 0 217223 4 0 0 0 0 207224 4 0 0 0 0 224225 1 0 0 0 0 225226 2 0 0 0 0 225227 1 0 0 0 0 224228 4 0 0 0 0 204228 4 0 0 0 0 M CHG 1 12 1 M STY 1 1 DAT M SAL 1 1 14 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,080 > CCCN(CC(=O)N(CCC)CC(=O)N(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCC)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 3,240.59 > -24.14 > 66 > 38 > 16 > 83 $$$$ Mrv2206 07082205062D 242257 0 0 0 0 999 V2000 -0.4099 27.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 27.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 26.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 25.6826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 25.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 25.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 26.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8734 24.9598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 25.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0541 25.0531 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CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCC)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 3,438.85 > -24.15 > 68 > 38 > 16 > 91 $$$$ Mrv2206 07082205062D 238256 0 0 0 0 999 V2000 0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4642 1.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 0.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1942 0.2387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5444 0.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8144 -0.0731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 -0.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4642 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 -1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 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0 0 0 0 227228 4 0 0 0 0 228229 4 0 0 0 0 229230 1 0 0 0 0 229231 4 0 0 0 0 231232 4 0 0 0 0 232233 4 0 0 0 0 218233 4 0 0 0 0 227233 4 0 0 0 0 217234 4 0 0 0 0 234235 1 0 0 0 0 235236 2 0 0 0 0 235237 1 0 0 0 0 234238 4 0 0 0 0 214238 4 0 0 0 0 M CHG 1 11 1 M STY 1 1 DAT M SAL 1 1 13 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,082 > CC.NC1CC(N)C(OC2OC(CNC(=O)CCCc3cn(CCCN(CC(=O)N(CCCn4cc(CCCC(=O)NCC5OC(OC6C(N)CC(N)C(OC7OC(CO)C(O)C(N)C7O)C6O)C(O)C(O)C5O)nn4)CC(=O)N(CCCn4cc(CCCC(=O)NCC5OC(OC6C(N)CC(N)C(OC7OC(CO)C(O)C(N)C7O)C6O)C(O)C(O)C5O)nn4)CC(=O)N(CCC[n+]4n[nH]cc4CCCC(=O)NCC4OC(OC5C(N)CC(N)C(OC6OC(CO)C(O)C(N)C6O)C5O)C(O)C(O)C4O)CC(N)=O)C(=O)CCCCCNC(=O)c4ccc(c(c4)C(O)=O)-c4c5ccc(O)cc5oc5cc(=O)ccc45)nn3)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O > 3,394.62 > -31.73 > 78 > 49 > 20 > 76 $$$$ Mrv2206 07082205062D 257276 0 0 0 0 999 V2000 3.6360 20.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 19.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 19.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 18.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 17.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 18.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 19.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 17.6399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 17.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 17.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 17.0101 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2029 17.1713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 16.4517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 15.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 16.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 15.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 14.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 14.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 14.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 15.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 14.5774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 14.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 14.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 13.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 13.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 12.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 12.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 12.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 13.3491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 12.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 11.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 10.8561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 10.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 10.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 9.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 10.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 9.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 10.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 10.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 8.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 8.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 7.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 8.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 8.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 11.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 10.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 13.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 13.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 14.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 15.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 15.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 15.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 16.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 16.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1818 16.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 15.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1814 18.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 17.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 18.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 18.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 17.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5449 17.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7267 16.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 16.1704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 15.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4680 15.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3068 14.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9269 13.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 12.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3857 12.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1670 12.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 11.4903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 10.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6834 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3035 9.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1422 8.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7623 8.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6011 7.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 6.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0025 7.1513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0599 6.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2786 5.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1174 5.0033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 6.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 6.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 5.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 4.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1749 3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 3.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 2.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3936 3.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 2.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 4.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 3.9436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 5.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 5.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8198 7.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1997 7.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 8.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 7.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 9.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 8.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9021 9.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 10.4163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 15.6120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 16.3316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1813 19.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 19.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9691 18.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5751 19.4593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3933 20.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 20.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8175 21.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3629 19.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 18.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9689 19.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7567 19.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9385 18.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 18.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9081 17.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3021 17.1151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3988 16.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6495 15.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4882 15.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1083 14.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9471 13.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5672 13.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3485 13.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4060 12.4350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0260 11.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8648 11.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4849 10.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3237 9.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9438 9.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7251 9.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8863 10.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2662 10.8025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6676 10.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2877 9.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0690 10.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1265 9.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7465 8.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5853 7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8040 7.5518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6428 6.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8615 6.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2414 7.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2629 6.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1016 5.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0442 6.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6643 5.9193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2054 7.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9867 7.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3451 8.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1839 8.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5424 9.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3811 8.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9223 10.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1410 9.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0835 10.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4634 11.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0897 16.5566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4930 17.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3627 20.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1809 20.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1505 19.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7565 20.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5443 20.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7261 19.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1201 18.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5747 21.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7869 21.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1807 21.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9685 21.5235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5745 22.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3927 22.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9987 23.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8169 24.2526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3611 24.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9395 25.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2655 26.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7721 27.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0980 27.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6046 28.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7853 28.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9305 29.1779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4371 29.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7630 30.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2697 31.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5956 32.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1022 32.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2829 32.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9569 31.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4503 31.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1376 31.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6442 32.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8249 32.2905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9702 33.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4768 33.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6575 33.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3315 32.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5122 32.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1863 32.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3670 32.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 33.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1995 33.4196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 34.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8514 34.9353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1641 34.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4900 35.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7895 33.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1154 33.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4149 32.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7408 32.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9083 31.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7276 31.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5824 30.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0758 30.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1348 25.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0591 24.5785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1503 20.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9891 19.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9381 20.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1199 19.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9078 19.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0896 18.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8774 18.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0592 17.5699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8470 17.3250 0.0000 C 0 0 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0 0 213214 1 0 0 0 0 192215 1 0 0 0 0 215216 1 0 0 0 0 215217 1 0 0 0 0 217218 1 0 0 0 0 217219 1 0 0 0 0 190219 1 0 0 0 0 219220 1 0 0 0 0 182221 4 0 0 0 0 221222 4 0 0 0 0 180222 4 0 0 0 0 176223 1 0 0 0 0 223224 2 0 0 0 0 223225 1 0 0 0 0 225226 1 0 0 0 0 226227 1 0 0 0 0 227228 1 0 0 0 0 228229 1 0 0 0 0 229230 1 0 0 0 0 230231 1 0 0 0 0 231232 2 0 0 0 0 231233 1 0 0 0 0 233234 4 0 0 0 0 234235 4 0 0 0 0 235236 4 0 0 0 0 236237 1 0 0 0 0 237238 4 0 0 0 0 238239 4 0 0 0 0 239240 4 0 0 0 0 240241 4 0 0 0 0 241242 2 0 0 0 0 241243 4 0 0 0 0 243244 4 0 0 0 0 238244 1 0 0 0 0 244245 4 0 0 0 0 245246 4 0 0 0 0 246247 4 0 0 0 0 247248 4 0 0 0 0 248249 1 0 0 0 0 248250 4 0 0 0 0 250251 4 0 0 0 0 251252 4 0 0 0 0 237252 4 0 0 0 0 246252 4 0 0 0 0 236253 4 0 0 0 0 253254 1 0 0 0 0 254255 2 0 0 0 0 254256 1 0 0 0 0 253257 4 0 0 0 0 233257 4 0 0 0 0 M CHG 1 12 1 M STY 1 1 DAT M SAL 1 1 14 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,083 > CCCN(CC(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CN(CCC)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CN(CCC)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 3,661.95 > -31.74 > 81 > 49 > 20 > 88 $$$$ Mrv2206 07082205062D 278297 0 0 0 0 999 V2000 -0.6387 20.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 21.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 21.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 22.5127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 22.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0046 22.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 21.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 22.6766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4241 22.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 21.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4777 20.2179 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7591 19.8128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 19.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 18.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0851 19.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 19.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4395 19.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2482 19.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7940 18.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 17.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6026 18.9120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1484 18.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9570 18.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5028 17.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3115 18.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8572 17.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5942 16.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7855 16.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2398 17.0558 0.0000 N 0 0 0 0 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0 0 0 M CHG 1 12 1 M STY 1 1 DAT M SAL 1 1 14 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,084 > CCCN(CC(=O)N(CCC)CC(=O)N(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC[n+]1n[nH]cc1CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O)CC(N)=O)C(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 > 3,959.35 > -31.75 > 84 > 49 > 20 > 100 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 -3.3680 5.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 5.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 6.3465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 6.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 5.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 5.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 4.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 4.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 3.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 4.4059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 4.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 4.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 4.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0511 5.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 4.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 3.7722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 5.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 4.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 5.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 5.8347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6235 4.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 5.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6235 3.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 3.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 3.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 3.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 2.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 1,085 > NC(CCC(N)C(O)=O)CC1OC(C(O)C1O)n1cnc2c(N)ncnc12 > 381.39 > -5.15 > 11 > 6 > 3 > 7 $$$$ Mrv2206 07082205062D 44 49 0 0 0 0 999 V2000 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6129 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1649 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7524 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9454 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -3.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 13 24 4 0 0 0 0 24 25 4 0 0 0 0 10 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 29 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 9 42 4 0 0 0 0 27 42 4 0 0 0 0 7 43 4 0 0 0 0 43 44 4 0 0 0 0 4 44 4 0 0 0 0 M END > 1,086 > CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1 > 593.78 > 4.60 > 7 > 3 > 6 > 11 $$$$ Mrv2206 07082205062D 44 49 0 0 0 0 999 V2000 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6129 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1649 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7524 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9454 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -3.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 13 24 2 0 0 0 0 24 25 1 0 0 0 0 10 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 29 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 9 42 1 0 0 0 0 27 42 1 0 0 0 0 7 43 1 0 0 0 0 43 44 2 0 0 0 0 4 44 1 0 0 0 0 M END > 1,087 > CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1 > 593.78 > 4.60 > 7 > 3 > 6 > 11 $$$$ Mrv2206 07082205062D 46 49 0 0 0 0 999 V2000 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 25 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 37 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 8 46 1 0 0 0 0 24 46 1 0 0 0 0 M END > 1,088 > CN(C)CCCNC1=CC2C(=O)N(CCCN(C)C)C(=O)c3c(NCCCN(C)C)cc4C(=O)N(CCCN(C)C)C(=O)C1c4c23 > 638.86 > -0.36 > 10 > 2 > 4 > 18 $$$$ Mrv2206 07082205062D 54 61 0 0 0 0 999 V2000 -0.8250 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.4934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -2.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 -3.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 -2.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 3.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 4.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 4.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.4934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -1.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 -1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -0.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 5.2224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 5.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 6.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 6.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 5.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 18 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 15 30 1 0 0 0 0 30 31 1 0 0 0 0 3 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 2 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 43 1 0 0 0 0 32 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 49 53 1 0 0 0 0 44 54 2 0 0 0 0 29 54 1 0 0 0 0 M END > 1,089 > O=C1C2C=C(NCCCN3CCCC3)C3C(=O)N(CCCN4CCCC4)C(=O)c4cc(NCCCN5CCCC5)c(C(=O)N1CCCN1CCCC1)c2c34 > 743.01 > 1.27 > 10 > 2 > 8 > 18 $$$$ Mrv2206 07082205062D 42 45 0 0 0 0 999 V2000 -4.1250 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 3.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.4934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -3.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 0.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 3.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 6.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 21 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 10 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 33 41 1 0 0 0 0 7 41 1 0 0 0 0 41 42 2 0 0 0 0 M END > 1,090 > CN(C)CCCN1C(=O)C2C(NCCCO)=CC3C(=O)N(CCCN(C)C)C(=O)c4c(NCCCO)cc(C1=O)c2c34 > 584.72 > -1.77 > 10 > 4 > 4 > 16 $$$$ Mrv2206 07082205062D 46 49 0 0 0 0 999 V2000 -7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 22 34 4 0 0 0 0 10 34 1 0 0 0 0 33 35 1 0 0 0 0 8 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 38 45 1 0 0 0 0 32 45 1 0 0 0 0 45 46 2 0 0 0 0 M END > 1,091 > CN(C)CCCNC1=CC2C(=O)N(CCCN(C)C)C(=O)c3c(NCCCN(C)C)cc4C(=O)N(CCCN(C)C)C(=O)C1c4c23 > 638.86 > -0.36 > 10 > 2 > 4 > 18 $$$$ Mrv2206 07082205062D 54 61 0 0 0 0 999 V2000 -1.5395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -1.7309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 -3.1599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -3.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 -4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1006 -4.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -3.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -1.7309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 -2.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -3.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 -2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5975 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 3.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5975 4.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 4.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 5.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 4.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8810 -1.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 -2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -1.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 5 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 3 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 18 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 30 40 2 0 0 0 0 40 41 1 0 0 0 0 16 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 48 52 1 0 0 0 0 44 53 1 0 0 0 0 15 53 1 0 0 0 0 53 54 2 0 0 0 0 M END > 1,092 > O=C1C2C=C(NCCCN3CCCC3)C3C(=O)N(CCCN4CCCC4)C(=O)c4cc(NCCCN5CCCC5)c(C(=O)N1CCCN1CCCC1)c2c34 > 743.01 > 1.27 > 10 > 2 > 8 > 18 $$$$ Mrv2206 07082205062D 42 45 0 0 0 0 999 V2000 -4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -1.7309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 10 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 29 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 32 39 1 0 0 0 0 18 39 1 0 0 0 0 39 40 2 0 0 0 0 21 41 1 0 0 0 0 7 41 1 0 0 0 0 41 42 2 0 0 0 0 M END > 1,093 > CN(C)CCCN1C(=O)C2C(NCCCO)=CC3C(=O)N(CCCN(C)C)C(=O)c4c(NCCCO)cc(C1=O)c2c34 > 584.72 > -1.77 > 10 > 4 > 4 > 16 $$$$ Mrv2206 07082205062D 33 34 0 0 0 0 999 V2000 3.4549 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8836 1.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 2.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 0.6897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2805 0.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1204 -0.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 -1.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6903 -3.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 -3.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9884 -3.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 -3.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 -3.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 -4.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 -2.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 -1.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 -0.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -0.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 4 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 9 1 4 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 15 1 4 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 17 1 4 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 7 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 1,094 > CC1C2CC(O)C=CC(C)=CCC(O)C=CC(C)=CC(NC(=O)C(C)=O)C(C)(C(=O)O2)C1=O > 459.54 > 2.08 > 6 > 3 > 2 > 2 $$$$ Mrv2206 07082205062D 35 37 0 0 0 0 999 V2000 -4.2868 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 15 28 1 0 0 0 0 9 28 1 0 0 0 0 28 29 1 0 0 0 0 7 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 5 34 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 1 2 1 M END > 1,095 > NCC1OC(OC2C(N)CC(N)C(OC3OC(CN=[N+]=N)C(O)C(N)C3O)C2O)C(O)C(O)C1O > 510.52 > -6.24 > 16 > 11 > 3 > 7 $$$$ Mrv2206 07082205062D 27 28 0 0 0 0 999 V2000 2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 1 2 1 M END > 1,096 > NCC1OC(OC2C(N)CC(N)C(O)C2OCCN=[N+]=N)C(N)C(O)C1O > 392.44 > -4.52 > 12 > 8 > 2 > 7 $$$$ Mrv2206 07082205062D 44 47 0 0 0 0 999 V2000 -1.3222 1.5884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 -1.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 -2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 -4.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 -5.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 -5.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 -5.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0858 -5.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -4.9797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 -6.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4147 -7.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -6.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -7.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -6.0783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 0.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 0.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 7 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 5 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 1 2 1 M END > 1,097 > NCC1OC(OC2C(CN=[N+]=N)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 640.67 > -7.59 > 20 > 13 > 4 > 10 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 -4.2868 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 15 27 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 7 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 5 33 1 0 0 0 0 33 34 1 0 0 0 0 M CHG 1 2 1 M END > 1,098 > NCC1OC(OC2C(N)CC(N)C(OC3OC(CN=[N+]=N)C(O)C(N)C3O)C2O)C(N)CC1O > 493.54 > -5.66 > 15 > 10 > 3 > 7 $$$$ Mrv2206 07082205062D 35 37 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 13 28 1 0 0 0 0 7 28 1 0 0 0 0 28 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 3 34 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 1 20 1 M END > 1,099 > NCC1OC(OC2C(N)CC(N)C(OC3OC(CN=[N+]=N)C(O)C(N)C3O)C2O)C(O)C(O)C1O > 510.52 > -6.24 > 16 > 11 > 3 > 7 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 13 28 1 0 0 0 0 7 28 1 0 0 0 0 28 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 3 33 1 0 0 0 0 33 34 1 0 0 0 0 M CHG 1 20 1 M END > 1,103 > NCC1OC(OC2C(N)CC(N)C(OC3OC(CN=[N+]=N)C(O)C(N)C3O)C2O)C(N)CC1O > 493.54 > -5.66 > 15 > 10 > 3 > 7 $$$$ Mrv2206 07082205062D 27 28 0 0 0 0 999 V2000 -1.4289 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 2 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 1 20 1 M END > 1,107 > NCC1OC(OC2C(N)CC(N)C(O)C2OCCN=[N+]=N)C(N)C(O)C1O > 392.44 > -4.52 > 12 > 8 > 2 > 7 $$$$ Mrv2206 07082205062D 44 47 0 0 0 0 999 V2000 5.6091 -0.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -0.2933 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6393 0.2587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -4.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -6.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -5.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -3.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -3.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -5.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -5.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 -3.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 -3.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -2.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 7 37 1 0 0 0 0 37 38 1 0 0 0 0 5 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 3 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 1 11 1 M END > 1,111 > NCC1OC(OC2C(CN=[N+]=N)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 640.67 > -7.59 > 20 > 13 > 4 > 10 $$$$ Mrv2206 07082205062D 8 8 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,170 > Nc1ncnc(=O)[nH]1 > 112.09 > -1.51 > 4 > 2 > 1 > 0 $$$$ Mrv2206 07082205062D 48 49 0 0 0 0 999 V2000 -2.8579 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 4.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 17 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 4 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 11 47 1 0 0 0 0 47 48 2 0 0 0 0 M END > 1,171 > NCCCC(N)CC(=O)NC1CNC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC1=O)=CNC(N)=O)C1CC(O)NC(N)=N1 > 685.70 > -10.98 > 15 > 15 > 2 > 10 $$$$ Mrv2206 07082205062D 22 25 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -2.5519 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6397 -1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -3.7080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -4.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 -4.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 M CHG 1 8 1 M END > 1,175 > CN1C=C\C(=C/c2sc3ccccc3[n+]2C)c2ccccc12 > 305.42 > 0.24 > 1 > 0 > 4 > 1 $$$$ Mrv2206 07082205062D 25 30 0 0 0 0 999 V2000 4.0020 2.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 1.9751 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3161 2.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 1.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 1.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1049 2.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9058 1.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1251 0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8010 0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4869 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 1.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7156 0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 0.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 2.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 1.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 15 25 1 0 0 0 0 M CHG 1 2 1 M END > 1,176 > C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12 > 332.33 > -0.94 > 4 > 0 > 6 > 0 $$$$ Mrv2206 07082205062D 32 34 0 0 0 0 999 V2000 -7.1447 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 16 29 4 0 0 0 0 29 30 4 0 0 0 0 13 30 4 0 0 0 0 10 31 1 0 0 0 0 31 32 1 0 0 0 0 4 32 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,180 > Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1 > 445.44 > -2.02 > 11 > 8 > 3 > 9 $$$$ Mrv2206 07082205062D 32 34 0 0 0 0 999 V2000 -7.1447 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 16 29 4 0 0 0 0 29 30 4 0 0 0 0 13 30 4 0 0 0 0 10 31 1 0 0 0 0 31 32 1 0 0 0 0 4 32 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,181 > Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1 > 443.42 > -1.68 > 11 > 7 > 3 > 9 $$$$ Mrv2206 07082205062D 92 99 0 0 0 0 999 V2000 -9.1013 -0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4882 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6598 -1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0467 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2182 -3.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6051 -3.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7766 -4.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8205 -3.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2074 -3.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -4.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1635 -5.0293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3351 -5.8363 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1197 -6.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2912 -6.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6781 -7.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8935 -7.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7220 -6.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2804 -7.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4958 -7.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 -8.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -7.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 -8.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 -9.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4411 -9.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0542 -8.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8388 -9.1064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4519 -8.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2365 -8.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8496 -8.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0758 -7.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6889 -6.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2474 -7.9601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6953 -8.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1078 -9.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9148 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0010 -8.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7155 -7.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7155 -7.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4300 -8.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1444 -7.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1444 -7.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8589 -6.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5734 -7.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2879 -6.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2879 -5.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5734 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8589 -5.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8589 -8.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8589 -9.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5734 -7.8832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.2879 -8.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0023 -7.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7168 -8.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4313 -7.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1457 -8.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8602 -7.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5747 -8.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4228 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 -4.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 -2.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8033 -2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 -1.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 -1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 -2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 -2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 -3.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -2.5700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -3.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -3.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -5.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -5.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -5.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -1.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -2.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5037 -2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 -2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 -2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0761 -2.5700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0028 -3.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1743 -4.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9590 -4.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5721 -3.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4005 -3.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6159 -2.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4444 -2.0142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 18 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 14 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 40 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 9 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 60 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 4 0 0 0 0 71 72 4 0 0 0 0 72 73 4 0 0 0 0 73 74 4 0 0 0 0 74 75 4 0 0 0 0 70 75 4 0 0 0 0 68 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 5 86 4 0 0 0 0 86 87 4 0 0 0 0 87 88 4 0 0 0 0 88 89 4 0 0 0 0 89 90 4 0 0 0 0 90 91 4 0 0 0 0 86 91 4 0 0 0 0 91 92 4 0 0 0 0 3 92 4 0 0 0 0 M END > 1,182 > CCc1cc(C(=O)NC(CSSCC(NC(=O)c2cc3ccccc3nc2CC)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCCCCN)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCCCCN)c2ccccc2n1 > 1,291.69 > 5.84 > 12 > 8 > 8 > 35 $$$$ Mrv2206 07082205062D 86 93 0 0 0 0 999 V2000 -4.3994 -7.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -6.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -6.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -6.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -5.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -5.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 -5.2618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -5.4177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -6.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -5.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -4.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 -2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -3.8586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -5.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -5.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -7.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 -7.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -7.2887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 -6.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -7.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -7.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -8.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -8.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -8.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -9.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -10.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -10.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -10.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 -11.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -12.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -12.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -11.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -10.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -10.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -10.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -11.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -12.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -13.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 -13.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -14.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -2.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -3.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 -3.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 -3.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -2.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 -1.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 -1.9056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -1.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 -0.4451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 1.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -7.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -8.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -8.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -8.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -7.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -7.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 18 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 14 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 40 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 9 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 57 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 4 0 0 0 0 68 69 4 0 0 0 0 69 70 4 0 0 0 0 70 71 4 0 0 0 0 71 72 4 0 0 0 0 67 72 4 0 0 0 0 65 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 5 80 4 0 0 0 0 80 81 4 0 0 0 0 81 82 4 0 0 0 0 82 83 4 0 0 0 0 83 84 4 0 0 0 0 84 85 4 0 0 0 0 80 85 4 0 0 0 0 85 86 4 0 0 0 0 3 86 4 0 0 0 0 M END > 1,183 > CCc1cc(C(=O)NC(CSSCC(NC(=O)c2cc3ccccc3nc2CC)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCN)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCN)c2ccccc2n1 > 1,207.52 > 3.02 > 12 > 8 > 8 > 29 $$$$ Mrv2206 07082205062D 84 91 0 0 0 0 999 V2000 -3.8593 -6.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -6.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -6.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -5.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -5.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 -5.2618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -5.4177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -6.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -5.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -4.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 -2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -3.8586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -5.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -7.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 -7.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -7.2887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 -6.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -7.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -7.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -8.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -8.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -8.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -9.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -10.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -10.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -10.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 -11.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -12.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -12.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -11.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -10.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -10.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -10.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -11.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -12.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -13.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 -13.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -14.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -2.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -3.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 -3.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 -3.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -2.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 -1.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 -1.9056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -1.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 -0.4451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 1.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -7.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -8.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -8.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -8.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -7.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -7.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 17 26 4 0 0 0 0 26 27 1 0 0 0 0 13 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 30 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 40 45 4 0 0 0 0 38 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 8 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 55 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 4 0 0 0 0 66 67 4 0 0 0 0 67 68 4 0 0 0 0 68 69 4 0 0 0 0 69 70 4 0 0 0 0 65 70 4 0 0 0 0 63 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 4 78 4 0 0 0 0 78 79 4 0 0 0 0 79 80 4 0 0 0 0 80 81 4 0 0 0 0 81 82 4 0 0 0 0 82 83 4 0 0 0 0 78 83 4 0 0 0 0 83 84 4 0 0 0 0 2 84 4 0 0 0 0 M END > 1,184 > Cc1cc(C(=O)NC(CSSCC(NC(=O)c2cc3ccccc3nc2C)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCN)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCN)c2ccccc2n1 > 1,179.47 > 1.62 > 12 > 8 > 8 > 27 $$$$ Mrv2206 07082205062D 82 89 0 0 0 0 999 V2000 13.1188 -11.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2940 -11.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8677 -11.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0429 -11.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6167 -10.5514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7918 -10.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3932 -11.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3656 -9.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7642 -9.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5891 -9.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9877 -8.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8125 -8.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2388 -9.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8401 -9.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0153 -9.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5408 -9.8769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1145 -9.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -9.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5132 -8.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3318 -8.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4877 -7.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7654 -7.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -7.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 -7.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -8.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -6.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 -6.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -5.8302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -5.6743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 -4.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -4.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -6.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -6.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -6.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 -6.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -7.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -8.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -8.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -8.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -9.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -8.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 -7.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 -3.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -3.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 -4.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -3.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -3.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 -2.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 -1.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -2.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -1.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 -0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 -0.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 -0.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -0.9054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -6.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -5.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -4.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -3.3357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 -3.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5133 -2.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3235 -3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5935 -3.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0534 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2433 -4.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 -4.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 35 44 4 0 0 0 0 39 44 4 0 0 0 0 31 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 47 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 4 0 0 0 0 57 62 4 0 0 0 0 55 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 26 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 4 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 4 0 0 0 0 77 78 4 0 0 0 0 78 79 4 0 0 0 0 79 80 4 0 0 0 0 80 81 4 0 0 0 0 76 81 4 0 0 0 0 81 82 4 0 0 0 0 73 82 4 0 0 0 0 M END > 1,185 > NCCCNC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CSSCC(NC(=O)c1ccnc2ccccc12)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCCCN)NC(=O)c1cnc2ccccc2c1 > 1,151.42 > 1.36 > 12 > 8 > 8 > 27 $$$$ Mrv2206 07082205062D 76 81 0 0 0 0 999 V2000 0.1777 -7.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 -7.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 -6.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -6.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 -6.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 -6.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 -5.3015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -4.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 -4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2284 -5.6133 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -5.7692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 -6.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1187 -6.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 -6.0810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 -5.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5786 -5.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -4.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 -3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1989 -3.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 -3.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2790 -4.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7389 -4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 -5.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 -7.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 -8.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1989 -7.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8012 -7.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5235 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3676 -8.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5489 -8.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1503 -9.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3254 -9.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5765 -9.8159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1779 -10.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 -10.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 -11.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3806 -11.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 -12.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 -12.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 -12.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 -11.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6041 -11.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4289 -11.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2055 -11.9669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 -12.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 -13.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6593 -14.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2607 -14.8242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 -3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 -3.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -3.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 -4.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 -3.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -3.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -2.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 -2.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -1.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9414 -2.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 -1.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2849 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 -0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 -1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 -2.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5635 -0.7966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6118 -0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0105 0.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 -7.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -8.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 -7.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 36 41 4 0 0 0 0 34 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 8 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 4 0 0 0 0 62 63 4 0 0 0 0 63 64 4 0 0 0 0 64 65 4 0 0 0 0 65 66 4 0 0 0 0 61 66 4 0 0 0 0 59 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 4 74 4 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 2 76 4 0 0 0 0 M END > 1,186 > Cc1cc(ccn1)C(=O)NC(CSSCC(NC(=O)c1cccnc1C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCCCN > 1,079.35 > -1.13 > 12 > 8 > 6 > 27 $$$$ Mrv2206 07082205062D 58 61 0 0 0 0 999 V2000 -12.6401 0.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7105 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0338 -0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2868 0.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6101 -0.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8630 -0.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7927 0.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1864 -0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2567 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0038 -1.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0742 -2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8212 -2.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4979 -2.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4275 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6805 -1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4393 -0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7626 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8330 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0156 -0.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8597 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0410 0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6910 -0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2933 -0.7205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1912 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8492 -2.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4312 -1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3291 -2.6788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7732 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 -1.6834 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -1.1856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 -0.1902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -2.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 -0.8321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -1.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -2.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -3.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -3.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -4.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 -5.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -6.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -6.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -5.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -4.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -2.7868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 -2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -1.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 46 51 4 0 0 0 0 44 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > 1,187 > NCCCNC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)CSSCC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCCCN > 841.10 > -2.30 > 10 > 8 > 4 > 23 $$$$ Mrv2206 07082205062D 92101 0 0 0 0 999 V2000 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 2.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 1.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 -2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 -3.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 -4.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 -5.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 -5.1100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -5.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 -6.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0121 -7.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7968 -7.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 -8.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 -8.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -8.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 -7.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -6.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8514 -5.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4099 -6.9789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1945 -7.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -8.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1506 -8.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3222 -9.1027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9441 -4.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1636 -4.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 -3.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 -2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5677 -2.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 -2.4304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1261 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2977 -0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0823 -0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2538 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 0.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 -0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 -1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -0.2645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2869 0.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 1.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 2.4535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -7.6799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -6.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 18 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 22 32 1 0 0 0 0 14 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 45 50 4 0 0 0 0 43 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 9 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 60 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 4 0 0 0 0 71 72 4 0 0 0 0 72 73 4 0 0 0 0 73 74 4 0 0 0 0 74 75 4 0 0 0 0 70 75 4 0 0 0 0 68 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 5 83 4 0 0 0 0 83 84 4 0 0 0 0 84 85 4 0 0 0 0 85 86 4 0 0 0 0 86 87 4 0 0 0 0 87 88 4 0 0 0 0 83 88 4 0 0 0 0 88 89 4 0 0 0 0 3 89 4 0 0 0 0 86 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 85 92 1 0 0 0 0 M END > 1,188 > CCc1cc(C(=O)NC(CSSCC(NC(=O)c2cc3cc4OCOc4cc3nc2CC)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCN)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCN)c2cc3OCOc3cc2n1 > 1,295.54 > 2.27 > 16 > 8 > 10 > 29 $$$$ Mrv2206 07082205062D 98107 0 0 0 0 999 V2000 9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2322 -5.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0392 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4517 -5.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8997 -6.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0712 -7.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4581 -7.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8558 -7.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0274 -8.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4143 -8.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5858 -9.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3704 -10.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5419 -10.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9288 -11.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1442 -11.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9727 -10.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 -8.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4251 -8.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9835 -9.4539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7681 -9.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9397 -10.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7243 -10.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8958 -11.5777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6295 -7.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 -7.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 -6.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 -6.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -5.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 -5.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 -4.9054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -4.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -3.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -3.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -2.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 -1.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 -2.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8452 -3.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 -3.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 -2.7395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2868 -2.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1153 -1.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7284 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 -0.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 20 34 1 0 0 0 0 34 35 2 0 0 0 0 14 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 48 53 4 0 0 0 0 46 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 9 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 63 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 4 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 4 0 0 0 0 77 78 4 0 0 0 0 73 78 4 0 0 0 0 71 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 5 86 4 0 0 0 0 86 87 4 0 0 0 0 87 88 4 0 0 0 0 3 88 4 0 0 0 0 87 89 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 95 96 1 0 0 0 0 91 96 1 0 0 0 0 96 97 1 0 0 0 0 86 97 1 0 0 0 0 97 98 2 0 0 0 0 M END > 1,189 > CCc1cc(C(=O)NC(CSSCC(NC(=O)c2cc3C(=O)C4C=CC=CC4C(=O)c3nc2CC)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCN)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCN)c2C(=O)C3C=CC=CC3C(=O)c2n1 > 1,371.64 > 0.95 > 16 > 8 > 10 > 29 $$$$ Mrv2206 07082205062D 86 93 0 0 0 0 999 V2000 -0.0787 -6.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -7.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -7.7564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -7.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 -8.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1294 -8.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 -7.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -6.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -6.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -6.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -5.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -5.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 -5.2618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -5.4177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -6.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -5.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -4.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 -2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -3.8586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -5.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -5.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -7.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 -7.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -7.2887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 -6.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -7.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -7.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -8.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -8.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -8.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -9.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -10.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -10.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -10.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 -11.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -12.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -12.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -11.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -10.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -10.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -10.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -11.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -12.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -13.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 -13.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -14.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -2.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -3.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 -3.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 -3.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -2.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 -1.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 -1.9056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -1.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 -0.4451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 1.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 25 34 4 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 21 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 49 54 4 0 0 0 0 47 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 16 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 64 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 4 0 0 0 0 77 78 4 0 0 0 0 78 79 4 0 0 0 0 74 79 4 0 0 0 0 72 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 M END > 1,190 > CCc1nc2ccccc2cc1C(=O)NC(CSSCC(NC(=O)c1cc2ccccc2nc1CC)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCCCN > 1,207.52 > 3.02 > 12 > 8 > 8 > 29 $$$$ Mrv2206 07082205062D 44 47 0 0 0 0 999 V2000 3.1264 1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2285 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0906 -0.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 -0.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -0.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 0.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -0.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 -2.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -1.8984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -1.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 0.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 -0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 -1.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 -0.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2721 1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2979 -0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 -1.2268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 -1.6946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2979 -2.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -3.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 -3.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 -4.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 -4.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 -5.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -5.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 -4.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 -2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 -3.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6481 -2.0064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9984 -1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8085 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3486 -1.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 8 19 4 0 0 0 0 14 19 4 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 32 37 4 0 0 0 0 30 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > 1,191 > CCc1cc(C(=O)NC(CC=C)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCN)c2ccccc2n1 > 598.75 > 2.28 > 6 > 4 > 4 > 14 $$$$ Mrv2206 07082205062D 86 93 0 0 0 0 999 V2000 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 0.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 1.2821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 2.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 4.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 5.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 4.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 2.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 1.7919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 3.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 3.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 4.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 4.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 5.2748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 -5.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -6.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -6.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -5.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 -5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 -5.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -4.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 -4.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -3.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 -3.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1196 -3.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9042 -3.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 -2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 -1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -2.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -4.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -4.4152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 -5.4771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 -6.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -6.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -7.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -8.1951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 4 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 18 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 14 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 40 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 9 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 57 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 4 0 0 0 0 68 69 4 0 0 0 0 69 70 4 0 0 0 0 70 71 4 0 0 0 0 71 72 4 0 0 0 0 67 72 4 0 0 0 0 65 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 5 80 4 0 0 0 0 80 81 4 0 0 0 0 81 82 4 0 0 0 0 82 83 4 0 0 0 0 83 84 4 0 0 0 0 84 85 4 0 0 0 0 80 85 4 0 0 0 0 85 86 4 0 0 0 0 3 86 4 0 0 0 0 M END > 1,192 > CCc1cc(C(=O)NC(CC=CCC(NC(=O)c2cc3ccccc3nc2CC)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCN)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCN)c2ccccc2n1 > 1,169.44 > 3.46 > 12 > 8 > 8 > 28 $$$$ Mrv2206 07082205062D 86 93 0 0 0 0 999 V2000 -4.3994 -7.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -6.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -6.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -6.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -5.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -5.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 -5.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -5.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -6.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -5.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -4.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 -2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -3.8586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -5.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -5.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -7.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 -7.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -7.2887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 -6.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -7.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -7.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -8.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -8.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -8.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -9.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -10.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -10.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -10.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 -11.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -12.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -12.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -11.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -10.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -10.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -10.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -11.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -12.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -13.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 -13.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -14.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -2.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -3.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 -3.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 -3.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -2.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 -1.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 -1.9056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -1.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 -0.4451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 1.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -7.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -8.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -8.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -8.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -7.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -7.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 18 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 14 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 40 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 9 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 57 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 4 0 0 0 0 68 69 4 0 0 0 0 69 70 4 0 0 0 0 70 71 4 0 0 0 0 71 72 4 0 0 0 0 67 72 4 0 0 0 0 65 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 5 80 4 0 0 0 0 80 81 4 0 0 0 0 81 82 4 0 0 0 0 82 83 4 0 0 0 0 83 84 4 0 0 0 0 84 85 4 0 0 0 0 80 85 4 0 0 0 0 85 86 4 0 0 0 0 3 86 4 0 0 0 0 M END > 1,193 > CCc1cc(C(=O)NC(CCCCC(NC(=O)c2cc3ccccc3nc2CC)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCN)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NCCCN)c2ccccc2n1 > 1,171.46 > 3.82 > 12 > 8 > 8 > 29 $$$$ Mrv2206 07082205062D 15 16 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 1,194 > CCc1nc2ccccc2cc1C(O)=O > 201.22 > 0.68 > 3 > 1 > 2 > 2 $$$$ Mrv2206 07082205062D 52 58 0 0 0 0 999 V2000 -1.1011 3.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 2.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 1.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 -0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 -0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 -1.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9076 -2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0931 -2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -2.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 -2.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 -3.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 -2.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0636 -1.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -0.1232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7563 -0.0513 0.0000 Ru 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 0.2354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 -0.8086 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3195 3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 2.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 -0.1856 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3670 -0.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5386 -1.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 -0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 0.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6443 0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 2.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3275 -0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 -1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 -2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 -2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 10 20 4 0 0 0 0 7 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 31 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 31 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 44 49 1 0 0 0 0 6 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 2 52 1 0 0 0 0 M END > 1,195 > Cc1cc(C)c(-c2CCc(-c3c(C)cc(C)cc3C)n2[Ru](Cl)(Cl)(=Cc2ccccc2)P(C2CCCCC2)(C2CCCCC2)C2CCCCC2)c(C)c1 > 848.00 > 15.35 > 0 > 0 > 7 > 8 $$$$ Mrv2206 07082205062D 86 93 0 0 1 0 999 V2000 -3.6680 -4.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 -5.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -6.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 -6.8209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 -7.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -7.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 -8.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -9.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 -9.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 -8.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -5.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -5.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 -4.3264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5077 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 -5.2618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 -5.4177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -6.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 -6.3532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1928 -5.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -4.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -4.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -3.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 -2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 -2.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 -3.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -2.9232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 -3.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 -7.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 -7.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -7.2887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -6.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 -7.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -7.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 -8.0357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6843 -8.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -8.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -9.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -10.1867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8871 -10.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -10.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 -11.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -12.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 -12.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -11.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -10.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 -10.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -10.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -11.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1657 -12.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 -13.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -13.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -14.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -2.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -3.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -3.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7226 -3.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 -2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -2.6438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3494 -1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 -1.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -1.9056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1259 -1.1833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5521 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -1.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.4451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 1.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 21 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 43 42 1 0 0 0 0 43 39 1 0 0 0 0 43 44 1 1 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 47 46 1 6 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 49 54 1 0 0 0 0 47 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 16 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 68 67 1 0 0 0 0 68 64 1 0 0 0 0 68 69 1 6 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 72 71 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 74 79 1 0 0 0 0 72 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 M END > 1,196 > CCc1nc2ccccc2cc1C(=O)N[C@@H](CSSC[C@H](NC(=O)c1cc2ccccc2nc1CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN > 1,207.52 > 3.02 > 12 > 8 > 8 > 29 $$$$ Mrv2206 07082205062D 84 91 0 0 1 0 999 V2000 2.2221 -5.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 -6.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -6.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -8.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -8.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -9.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -9.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -8.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -8.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -7.2334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -6.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -6.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -4.7389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9226 -4.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -5.6743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -5.8302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 -6.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -6.7657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6230 -6.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -5.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -4.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -3.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -3.3357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 -3.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5133 -2.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3235 -3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5935 -3.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0534 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2433 -4.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 -4.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 -7.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -8.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -7.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7654 -7.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4877 -7.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3318 -8.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5132 -8.4482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1145 -9.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -9.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5408 -9.8769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 -10.5992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3173 -10.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9187 -11.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3449 -12.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9463 -12.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 -12.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6952 -12.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0938 -11.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5684 -11.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3932 -11.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1697 -12.0279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5960 -12.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1973 -13.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6236 -14.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2249 -14.8852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 -3.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -3.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 -4.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -3.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -3.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 -3.0563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0808 -2.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 -1.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -2.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -1.5958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8781 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -1.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 -2.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 -0.8576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 -0.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 -0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9747 0.6189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 24 34 1 0 0 0 0 20 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 0 0 0 0 41 37 1 0 0 0 0 41 42 1 1 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 45 44 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 47 52 1 0 0 0 0 45 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 15 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 66 65 1 0 0 0 0 66 62 1 0 0 0 0 66 67 1 6 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 70 69 1 1 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 72 77 1 0 0 0 0 70 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 M END > 1,203 > Cc1nc2ccccc2cc1C(=O)N[C@@H](CSSC[C@H](NC(=O)c1cc2ccccc2nc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN > 1,179.47 > 1.62 > 12 > 8 > 8 > 27 $$$$ Mrv2206 07082205062D 82 89 0 0 1 0 999 V2000 13.1188 -11.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2940 -11.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8677 -11.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0429 -11.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6167 -10.5514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7918 -10.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3932 -11.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3656 -9.8610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7642 -9.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5891 -9.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9877 -8.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8125 -8.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2388 -9.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8401 -9.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0153 -9.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5408 -9.8769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1145 -9.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -9.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5132 -8.4482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3318 -8.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4877 -7.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7654 -7.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -7.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 -7.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -8.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -6.7657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2728 -6.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -5.8302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -5.6743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 -4.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -4.7389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -6.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -6.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -6.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -8.1689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -8.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -8.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 -8.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -7.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -7.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -7.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 -6.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 -3.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -3.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 -4.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -3.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -3.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 -3.0563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0808 -2.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 -1.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -2.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -1.5958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1292 -1.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 -0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 -0.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 -0.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -0.9054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -6.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -5.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -4.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -3.3357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 -3.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5133 -2.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3235 -3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5935 -3.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0534 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2433 -4.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 -4.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 17 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 24 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 0 0 0 0 31 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 43 44 2 0 0 0 0 35 44 1 0 0 0 0 31 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 51 50 1 0 0 0 0 51 47 1 0 0 0 0 51 52 1 1 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 55 54 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 57 62 1 0 0 0 0 55 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 26 70 1 6 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 76 81 1 0 0 0 0 81 82 2 0 0 0 0 73 82 1 0 0 0 0 M END > 1,204 > NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CSSC[C@H](NC(=O)c1cnc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)NC(=O)c1cnc2ccccc2c1 > 1,151.42 > 1.36 > 12 > 8 > 8 > 27 $$$$ Mrv2206 07082205062D 76 81 0 0 1 0 999 V2000 1.2579 -5.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 -6.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -6.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 -7.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -8.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 -7.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 -7.1724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 -6.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 -6.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 -5.3015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -4.6778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9583 -4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2284 -5.6133 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -5.7692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 -6.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1187 -6.7047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6588 -6.0810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 -5.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5786 -5.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -4.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 -3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 -3.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1989 -3.2747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 -3.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2790 -4.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7389 -4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 -7.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 -8.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1989 -7.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8012 -7.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5235 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3676 -8.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5489 -8.3872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1503 -9.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3254 -9.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5765 -9.8159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1779 -10.5382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3530 -10.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 -11.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3806 -11.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 -12.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 -12.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 -12.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 -11.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6041 -11.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4289 -11.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2055 -11.9669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 -12.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 -13.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6593 -14.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2607 -14.8242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 -3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 -3.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -3.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 -4.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 -3.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -3.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -2.9953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1166 -2.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -1.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9414 -2.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 -1.5348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9138 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2849 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 -0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 -1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 -2.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5635 -0.7966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6118 -0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0105 0.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 16 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 32 1 0 0 0 0 33 29 1 0 0 0 0 33 34 1 1 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 39 44 1 0 0 0 0 37 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 11 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 58 57 1 0 0 0 0 58 54 1 0 0 0 0 58 59 1 6 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 62 61 1 1 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 64 69 1 0 0 0 0 62 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 M END > 1,205 > Cc1ncccc1C(=O)N[C@@H](CSSC[C@H](NC(=O)c1cccnc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN > 1,079.35 > -1.13 > 12 > 8 > 6 > 27 $$$$ Mrv2206 07082205062D 58 61 0 0 1 0 999 V2000 -12.6401 0.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7105 0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0338 -0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2868 0.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6101 -0.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8630 -0.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7927 0.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1864 -0.5501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2567 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0038 -1.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0742 -2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8212 -2.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4979 -2.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4275 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6805 -1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4393 -0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7626 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8330 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0156 -0.3219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8597 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0410 0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6910 -0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2933 -0.7205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1912 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8492 -2.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4312 -1.8601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3291 -2.6788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7732 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 -1.6834 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -1.1856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 -1.0089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0394 -0.1902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -2.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 -0.8321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -1.0718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5401 -1.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -2.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -3.2546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2700 -3.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -4.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 -5.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -6.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -6.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -5.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -4.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -2.7868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 -2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -1.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 17 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 24 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 40 39 1 0 0 0 0 40 36 1 0 0 0 0 40 41 1 1 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 44 43 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 46 51 1 0 0 0 0 44 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > 1,206 > NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN > 841.10 > -2.30 > 10 > 8 > 4 > 23 $$$$ Mrv2206 07082205062D 92101 0 0 0 0 999 V2000 -5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 -4.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7078 -5.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0433 -4.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8419 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 -3.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 -4.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 -4.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 -5.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 -5.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 -6.3045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -6.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -6.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -7.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 -7.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8077 -8.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5923 -8.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 -7.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 -6.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 -7.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -7.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -8.2155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 -9.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8516 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -10.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 -10.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8781 1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 2.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 3.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 2.3551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 2.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 4.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 5.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 5.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 4.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 4.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 2.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 1.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 2.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 3.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 3.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5454 3.7984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 33 41 1 0 0 0 0 41 42 2 0 0 0 0 28 42 1 0 0 0 0 24 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 45 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 55 60 1 0 0 0 0 53 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 19 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 70 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 80 85 1 0 0 0 0 78 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 M END > 1,207 > CCc1nc2cc3OCOc3cc2cc1C(=O)NC(CSSCC(NC(=O)c1cc2cc3OCOc3cc2nc1CC)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCCCN > 1,295.54 > 2.27 > 16 > 8 > 10 > 29 $$$$ Mrv2206 07082205062D 43 46 0 0 1 0 999 V2000 -8.8163 2.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4742 1.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3722 1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0301 0.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9281 -0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1680 -0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0660 -1.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7239 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4839 -1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5860 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5101 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6122 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9542 1.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1942 1.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5363 1.5107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6383 2.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3983 2.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5004 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 1.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6742 0.3711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1342 2.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3547 2.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 2.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 1.4478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0588 0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 0.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 0.0446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 -0.7350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8690 -1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 -2.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 -2.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 -3.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0588 -3.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 -3.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1390 -2.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 -0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -1.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 -0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 0.6682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 25 21 1 0 0 0 0 25 26 1 1 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 28 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 29 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > 1,208 > CCc1nc2ccccc2cc1CN[C@@H](CC=C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN > 584.76 > 2.77 > 6 > 4 > 4 > 15 $$$$ Mrv2206 07082205062D 86 93 0 0 1 0 999 V2000 1.4120 -5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -5.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 -6.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -6.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -8.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -8.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -9.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -9.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -8.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -8.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -7.2334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -6.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -6.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -4.7389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9226 -4.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -5.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 -6.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -6.7657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6230 -6.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -5.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -4.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -3.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -3.3357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 -3.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5133 -2.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3235 -3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5935 -3.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0534 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2433 -4.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 -4.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 -7.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -8.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -7.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7654 -7.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4877 -7.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3318 -8.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5132 -8.4482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1145 -9.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -9.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5408 -9.8769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 -10.5992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3173 -10.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9187 -11.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3449 -12.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9463 -12.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 -12.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6952 -12.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0938 -11.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5684 -11.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3932 -11.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1697 -12.0279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5960 -12.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1973 -13.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6236 -14.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2249 -14.8852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 -3.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -3.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 -4.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -3.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -3.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 -3.0563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0808 -2.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 -1.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -2.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -1.5958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8781 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -1.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 -2.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 -0.8576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 -0.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 -0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9747 0.6189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 35 36 2 0 0 0 0 25 36 1 0 0 0 0 21 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 43 42 1 0 0 0 0 43 39 1 0 0 0 0 43 44 1 1 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 47 46 1 6 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 49 54 1 0 0 0 0 47 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 16 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 68 67 1 0 0 0 0 68 64 1 0 0 0 0 68 69 1 6 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 74 79 1 0 0 0 0 72 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 M END > 1,209 > CCc1nc2ccccc2cc1C(=O)N[C@@H](CCCC[C@H](NC(=O)c1cc2ccccc2nc1CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN > 1,171.46 > 3.82 > 12 > 8 > 8 > 29 $$$$ Mrv2206 07082205062D 10 9 0 0 0 0 999 V2000 1.7605 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 1,210 > NC(CCC(N)=O)C(O)=O > 146.15 > -4.00 > 4 > 3 > 0 > 4 $$$$ Mrv2206 07082205062D 59 65 0 0 0 0 999 V2000 2.1434 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 2.2295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 2.0580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 -0.1648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 -0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6377 0.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4883 -1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3088 -1.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6443 -1.8446 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.1293 -1.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4648 -1.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8004 -2.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1594 -2.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4950 -3.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4816 1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 2.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 1.5150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 0.9019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 3.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 4.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9012 4.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3861 3.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2066 3.9093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6915 3.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3559 2.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5120 3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9969 2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8174 2.7469 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.4818 1.9932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3023 2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1228 2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1529 3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9734 3.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0505 3.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 2 15 1 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 23 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 21 37 1 0 0 0 0 5 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 38 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 53 57 1 0 0 0 0 57 58 1 0 0 0 0 47 59 2 0 0 0 0 43 59 1 0 0 0 0 M CHG 3 2 1 29 1 53 1 M END > 1,211 > CC[NH+](CC)CCC(=O)Nc1cccc(c1)-c1cn(nn1)-c1ccc2cc3ccc(cc3[nH+]c2c1)-n1cc(nn1)-c1cccc(NC(=O)CC[NH+](CC)CC)c1 > 752.95 > 7.14 > 6 > 5 > 7 > 16 $$$$ Mrv2206 07082205062D 56 62 0 0 0 0 999 V2000 -7.1183 -6.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6333 -5.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8129 -5.4898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4773 -6.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 -6.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3279 -4.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 -4.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 -4.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 -3.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 -4.3274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 -3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 -2.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -3.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1839 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5564 -3.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8920 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7125 -2.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1974 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8618 -3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3468 -4.3274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0112 -5.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1907 -5.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4961 -5.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1606 -6.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6455 -7.1697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3099 -7.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7948 -8.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4660 -7.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9509 -7.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0413 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 -3.8795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5165 -3.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -3.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -3.8795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 35 46 4 0 0 0 0 31 46 4 0 0 0 0 30 47 4 0 0 0 0 47 48 4 0 0 0 0 28 48 4 0 0 0 0 27 49 4 0 0 0 0 49 50 4 0 0 0 0 24 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 22 52 4 0 0 0 0 52 53 4 0 0 0 0 19 53 4 0 0 0 0 18 54 4 0 0 0 0 54 55 4 0 0 0 0 16 55 4 0 0 0 0 15 56 4 0 0 0 0 11 56 4 0 0 0 0 M END > 1,212 > CCN(CC)CCC(=O)Nc1cccc(c1)-c1cn(nn1)-c1ccc2cc3ccc(cc3nc2c1)-n1cc(nn1)-c1cccc(NC(=O)CCN(CC)CC)c1 > 749.92 > 7.14 > 9 > 2 > 7 > 16 $$$$ Mrv2206 07082205062D 57 59 0 0 0 0 999 V2000 -2.6004 -6.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -5.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 -5.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -4.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 -4.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 -3.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 -2.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5161 -2.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -2.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5161 -0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -2.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -0.7093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -2.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -2.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -3.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -3.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -4.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -4.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -5.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 -4.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 -4.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 -3.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -2.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 -2.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -1.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 -1.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 2.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 2.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 1.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 1.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 3.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 3.5188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5594 3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 3.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -2.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -3.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 -4.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -1.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9233 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5553 -1.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -2.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 -3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8836 -2.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 4 3 1 4 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 4 0 0 0 17 18 2 0 0 0 0 19 18 1 4 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 4 0 0 0 30 31 2 0 0 0 0 32 31 1 4 0 0 0 32 33 2 0 0 0 0 34 33 1 4 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 1 0 0 0 0 40 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 39 45 4 0 0 0 0 45 46 2 0 0 0 0 29 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 27 49 1 0 0 0 0 49 50 1 0 0 0 0 8 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 6 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 44 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,213 > CCC(C(=O)NCC=CC=C(C)C(OC)C(C)C1OC(C=CC=CC=C(C)C(=O)c2c(O)cc[nH]c2=O)C(O)C1O)C1(O)OC(C=CC=CC)C(C)(C)C(O)C1O > 796.96 > 3.27 > 12 > 8 > 3 > 17 $$$$ Mrv2206 07082205062D 42 46 0 0 0 0 999 V2000 -3.3833 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 2.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 3.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 4.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 4.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 4.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 3.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 4.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 4.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 -3.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 3 20 4 0 0 0 0 20 21 4 0 0 0 0 6 21 4 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 14 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 30 36 2 0 0 0 0 12 36 1 0 0 0 0 36 37 1 0 0 0 0 10 38 4 0 0 0 0 38 39 1 0 0 0 0 38 40 4 0 0 0 0 8 40 4 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 21 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,214 > Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O > 562.67 > 6.75 > 6 > 4 > 5 > 8 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 2.5645 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 3 11 4 0 0 0 0 7 11 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 10 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,215 > CNc1ncnc2nc[nH]c12 > 149.16 > -0.27 > 4 > 2 > 2 > 1 $$$$ Mrv2206 07082205062D 46 52 0 0 0 0 999 V2000 -1.6835 -3.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -3.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -4.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -4.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -3.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -2.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -1.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 0.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 0.9119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 1.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 1.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -0.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -0.8242 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 -0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -1.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -1.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -2.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 2.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 4.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 4.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 3.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 3.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 2.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -4.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -5.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -4.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 2 0 0 0 0 35 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 1 0 0 0 0 38 40 4 0 0 0 0 40 41 4 0 0 0 0 34 41 4 0 0 0 0 31 41 4 0 0 0 0 30 42 1 0 0 0 0 18 42 1 0 0 0 0 42 43 1 0 0 0 0 5 44 4 0 0 0 0 44 45 2 0 0 0 0 44 46 4 0 0 0 0 2 46 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 37 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 46 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,216 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC2COP(O)(=O)OC3C(COP(O)(=O)OC2C1O)OC(C3O)n1cnc2c1nc(N)[nH]c2=O > 690.42 > -3.99 > 16 > 8 > 7 > 2 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 0.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 0.1674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 0.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 2.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 4 0 0 0 0 11 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 9 21 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 1,217 > NC1CC(N)C2(CCC(Cn3nnc(CCO)c3CO)O2)C(O)C1O > 357.41 > -3.72 > 9 > 6 > 3 > 5 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 5.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 4 0 0 0 0 17 18 4 0 0 0 0 11 18 4 0 0 0 0 9 19 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 1,218 > NC1CC(N)C2(CCC(Cn3cc(CCO)nn3)O2)C(O)C1O > 327.38 > -2.87 > 8 > 5 > 3 > 4 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 -4.8881 2.1728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0631 2.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 2.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 1.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -0.1494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 -0.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 -0.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 8 24 4 0 0 0 0 24 25 4 0 0 0 0 6 25 4 0 0 0 0 M END > 1,219 > NC1CC(N)C2(CCC(Cn3cc(CNC(N)=O)nn3)O2)C(O)C1O > 355.40 > -3.73 > 8 > 6 > 3 > 4 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 0.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 0.1674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 0.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 0.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 2.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 4 0 0 0 0 11 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 20 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 1,220 > NC1CC(N)C2(CCC(Cn3nnc(CO)c3CO)O2)C(O)C1O > 343.38 > -3.96 > 9 > 6 > 3 > 4 $$$$ Mrv2206 07082205062D 38 40 0 0 0 0 999 V2000 2.3783 -9.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 -8.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 -8.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 -6.7462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -5.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 -5.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 -5.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -4.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -4.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -4.1997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -3.4852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -2.8721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2269 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 -1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 -1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 -1.8655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 -0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5463 0.9767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 -0.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -3.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 -3.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -1.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 -3.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 -3.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -3.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 13 29 4 0 0 0 0 10 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > 1,221 > CCCCNC(=O)OCc1nnn(CC2CCC3(O2)C(N)CC(N)C(O)C3O)c1COC(=O)NCCCC > 541.65 > -0.65 > 9 > 6 > 3 > 14 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 -0.0910 -1.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 1.0168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 1.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 2.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 2.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 2.8676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 3.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 3.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 3.1451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 3.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7905 3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 3.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 2.3246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 2.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 1.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -0.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 4 0 0 0 0 19 20 4 0 0 0 0 11 20 4 0 0 0 0 9 21 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 1,222 > NC1CC(N)C2(CCC(Cn3cc(CNCCO)nn3)O2)C(O)C1O > 356.43 > -3.47 > 9 > 6 > 3 > 6 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 3.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 4.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 4 0 0 0 0 19 20 4 0 0 0 0 11 20 4 0 0 0 0 9 21 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 1,223 > NC1CC(N)C2(CCC(Cn3cc(CC(O)CO)nn3)O2)C(O)C1O > 357.41 > -3.50 > 9 > 6 > 3 > 5 $$$$ Mrv2206 07082205062D 33 36 0 0 0 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 4.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 4.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 5.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 5.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 4.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 7.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 7.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 5.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 5.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 13 27 4 0 0 0 0 27 28 4 0 0 0 0 11 28 4 0 0 0 0 9 29 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 1,224 > NC1CC(N)C2(CCC(Cn3cc(COC4OC(CO)C(O)C(O)C4O)nn3)O2)C(O)C1O > 475.50 > -4.88 > 13 > 8 > 4 > 6 $$$$ Mrv2206 07082205062D 22 24 0 0 1 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 4.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 9 18 1 0 0 0 0 6 18 1 1 0 0 0 6 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 2 1 0 0 0 0 21 22 1 1 0 0 0 M END > 1,225 > N[C@@H]1C[C@H](N)[C@]2(CC[C@H](Cn3cc(CO)nn3)O2)[C@H](O)[C@H]1O > 313.36 > -3.11 > 8 > 5 > 3 > 3 $$$$ Mrv2206 07082205062D 25 27 0 0 1 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 0.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 0.1674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 0.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 2.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 9 21 1 0 0 0 0 6 21 1 1 0 0 0 6 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 2 1 0 0 0 0 24 25 1 1 0 0 0 M END > 1,226 > N[C@@H]1C[C@H](N)[C@]2(CC[C@H](Cn3nnc(CCO)c3CO)O2)[C@H](O)[C@H]1O > 357.41 > -3.72 > 9 > 6 > 3 > 5 $$$$ Mrv2206 07082205062D 23 25 0 0 1 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 5.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 9 19 1 0 0 0 0 6 19 1 6 0 0 0 6 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 2 1 0 0 0 0 22 23 1 1 0 0 0 M END > 1,227 > N[C@@H]1C[C@H](N)[C@@]2(CCC(Cn3cc(CCO)nn3)O2)[C@H](O)[C@H]1O > 327.38 > -2.87 > 8 > 5 > 3 > 4 $$$$ Mrv2206 07082205062D 25 27 0 0 1 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 4.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 4.8651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 5.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 9 21 1 0 0 0 0 6 21 1 6 0 0 0 6 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 2 1 0 0 0 0 24 25 1 1 0 0 0 M END > 1,228 > N[C@@H]1C[C@H](N)[C@@]2(CC[C@@H](Cn3cc(CNC(N)=O)nn3)O2)[C@H](O)[C@H]1O > 355.40 > -3.73 > 8 > 6 > 3 > 4 $$$$ Mrv2206 07082205062D 28 31 0 0 1 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 4.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 5.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 5.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 11 23 1 0 0 0 0 9 24 1 0 0 0 0 6 24 1 6 0 0 0 6 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 2 1 0 0 0 0 27 28 1 1 0 0 0 M END > 1,229 > N[C@@H]1C[C@H](N)[C@@]2(CC[C@@H](Cn3cc(COc4ccccc4)nn3)O2)[C@H](O)[C@H]1O > 389.46 > -0.78 > 8 > 4 > 4 > 5 $$$$ Mrv2206 07082205062D 24 26 0 0 1 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 0.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 0.1674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 0.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 0.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 2.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 20 1 0 0 0 0 6 20 1 6 0 0 0 6 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 2 1 0 0 0 0 23 24 1 1 0 0 0 M END > 1,230 > N[C@@H]1C[C@H](N)[C@@]2(CC[C@@H](Cn3nnc(CO)c3CO)O2)[C@H](O)[C@H]1O > 343.38 > -3.96 > 9 > 6 > 3 > 4 $$$$ Mrv2206 07082205062D 22 24 0 0 1 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 4.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 11 17 1 0 0 0 0 9 18 1 0 0 0 0 6 18 1 6 0 0 0 6 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 2 1 0 0 0 0 21 22 1 1 0 0 0 M END > 1,231 > N[C@@H]1C[C@H](N)[C@@]2(CC[C@@H](Cn3cc(CO)nn3)O2)[C@H](O)[C@H]1O > 313.36 > -3.11 > 8 > 5 > 3 > 3 $$$$ Mrv2206 07082205062D 38 40 0 0 1 0 999 V2000 6.2029 -5.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4183 -5.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8052 -4.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 -5.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 -4.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -4.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 -5.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 -4.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -4.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -4.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -3.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 -3.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -1.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 -3.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 -3.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 -1.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -2.8721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2269 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -1.8102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6790 -2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 -1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 -1.0256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2665 -1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 -1.1118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2475 -1.8655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 -0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 0.3093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5463 0.9767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 0.3955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9053 1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 -0.2719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9355 -0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -3.4852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -4.1997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 1 0 0 0 23 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 31 30 1 0 0 0 0 31 32 1 1 0 0 0 33 31 1 0 0 0 0 33 34 1 6 0 0 0 35 33 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 1 0 0 0 21 37 1 0 0 0 0 37 38 2 0 0 0 0 10 38 1 0 0 0 0 M END > 1,232 > CCCCNC(=O)OCc1nnn(C[C@@H]2CC[C@]3(O2)[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)c1COC(=O)NCCCC > 541.65 > -0.65 > 9 > 6 > 3 > 14 $$$$ Mrv2206 07082205062D 25 27 0 0 1 0 999 V2000 -0.0910 -1.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -0.6332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8054 -0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 0.6043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5199 1.0168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 1.0168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7584 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 2.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 2.2864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8064 2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 2.8676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 3.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 3.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 3.1451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 3.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7905 3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 3.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 2.3246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 2.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 0.6043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3380 1.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -0.2207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3380 -0.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 9 21 1 0 0 0 0 6 21 1 6 0 0 0 6 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 2 1 0 0 0 0 24 25 1 1 0 0 0 M END > 1,233 > N[C@@H]1C[C@H](N)[C@@]2(CC[C@@H](Cn3cc(CNCCO)nn3)O2)[C@H](O)[C@H]1O > 356.43 > -3.47 > 9 > 6 > 3 > 6 $$$$ Mrv2206 07082205062D 29 32 0 0 1 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 4.8651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 5.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 6.2940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 7.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 6.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 5.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 2 0 0 0 0 11 24 1 0 0 0 0 9 25 1 0 0 0 0 6 25 1 6 0 0 0 6 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 2 1 0 0 0 0 28 29 1 1 0 0 0 M END > 1,234 > N[C@@H]1C[C@H](N)[C@@]2(CC[C@@H](Cn3cc(CN4CCS(=O)(=O)CC4)nn3)O2)[C@H](O)[C@H]1O > 430.52 > -3.74 > 10 > 4 > 4 > 4 $$$$ Mrv2206 07082205062D 25 27 0 0 1 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 4.1506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5087 3.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 4.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 9 21 1 0 0 0 0 6 21 1 6 0 0 0 6 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 2 1 0 0 0 0 24 25 1 1 0 0 0 M END > 1,235 > N[C@@H]1C[C@H](N)[C@@]2(CC[C@@H](Cn3cc(C[C@@H](O)CO)nn3)O2)[C@H](O)[C@H]1O > 357.41 > -3.50 > 9 > 6 > 3 > 5 $$$$ Mrv2206 07082205062D 33 36 0 0 1 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 4.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 4.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 5.5795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5712 5.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 4.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 6.2940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7462 7.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 6.2940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0962 7.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 5.5795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2712 5.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 21 18 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 16 1 0 0 0 0 25 26 1 1 0 0 0 13 27 1 0 0 0 0 27 28 2 0 0 0 0 11 28 1 0 0 0 0 9 29 1 0 0 0 0 6 29 1 6 0 0 0 6 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 2 1 0 0 0 0 32 33 1 1 0 0 0 M END > 1,236 > N[C@@H]1C[C@H](N)[C@@]2(CC[C@@H](Cn3cc(COC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)O2)[C@H](O)[C@H]1O > 475.50 > -4.88 > 13 > 8 > 4 > 6 $$$$ Mrv2206 07082205062D 44 49 0 0 0 0 999 V2000 -12.7180 9.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0035 9.3488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2890 9.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5746 9.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5746 8.5238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2890 8.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0035 8.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8601 8.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1456 8.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4312 8.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4312 7.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8181 6.7343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1536 5.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9741 6.0668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1456 6.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8601 7.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7411 5.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9161 5.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5036 4.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9161 3.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7411 3.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1536 4.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3641 3.2241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 4.3801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8959 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 3.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 4.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 3.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 3.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 3.5596 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1066 3.9721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8959 2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 2 0 0 0 0 28 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 26 44 1 0 0 0 0 M CHG 1 40 1 M END > 1,237 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1cccc(OCCCC(=O)NCCCN=[N+]=N)c1 > 593.72 > 4.00 > 8 > 4 > 6 > 12 $$$$ Mrv2206 07082205062D 44 49 0 0 0 0 999 V2000 8.1419 -6.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4274 -5.6965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 -6.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9985 -5.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9985 -4.8715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -4.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 -4.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -4.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -3.0820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 0.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 3.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6104 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 4.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 3.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4683 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1828 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8972 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6117 3.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3262 3.5596 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.0407 3.9721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 0.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 -2.4145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 -3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 -4.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4274 -4.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 2 0 0 0 0 22 36 4 0 0 0 0 18 36 4 0 0 0 0 17 37 4 0 0 0 0 37 38 4 0 0 0 0 15 38 4 0 0 0 0 38 39 4 0 0 0 0 12 39 4 0 0 0 0 11 40 4 0 0 0 0 40 41 4 0 0 0 0 9 41 4 0 0 0 0 41 42 4 0 0 0 0 6 42 4 0 0 0 0 5 43 1 0 0 0 0 43 44 1 0 0 0 0 2 44 1 0 0 0 0 M CHG 1 34 1 M STY 2 1 DAT 2 DAT M SAL 1 1 37 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 40 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,243 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1cccc(OCCCC(=O)NCCCN=[N+]=N)c1 > 593.72 > 4.00 > 8 > 4 > 6 > 12 $$$$ Mrv2206 07082205062D 52 57 0 0 0 0 999 V2000 -13.7100 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9955 0.6966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9955 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2811 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5666 1.5216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5666 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2811 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8521 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8521 2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1376 3.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4232 2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6386 3.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1536 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6386 1.6791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4232 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1376 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9161 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6786 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9161 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 2.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7854 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5391 3.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 4.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 5.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 4.9886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9316 5.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 2.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 6.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 2 0 0 0 0 29 43 1 0 0 0 0 43 44 2 0 0 0 0 26 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 28 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 M CHG 1 41 1 M END > 1,244 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1cc(c(OCCCC(=O)NCCCN=[N+]=N)c(c1)C(C)(C)C)C(C)(C)C > 705.93 > 7.09 > 8 > 4 > 6 > 14 $$$$ Mrv2206 07082205062D 43 46 0 0 0 0 999 V2000 -3.2821 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2821 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 0.9176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 3.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 2.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 4.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 5.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6433 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0722 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7867 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5012 4.9886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2157 5.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 2.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 6.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 2 0 0 0 0 20 34 1 0 0 0 0 34 35 2 0 0 0 0 17 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 19 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 M CHG 1 32 1 M END > 1,250 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1cc(c(OCCCC(=O)NCCCN=[N+]=N)c(c1)C(C)(C)C)C(C)(C)C > 589.81 > 5.78 > 7 > 3 > 4 > 13 $$$$ Mrv2206 07082205062D 52 57 0 0 0 0 999 V2000 -3.0366 -4.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -4.1006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -3.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -2.4506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -1.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 0.8314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 3.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 6.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 4.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 5.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6433 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0722 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7867 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5012 4.9886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2157 5.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 2.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 2.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 0.1640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -3.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 20 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 2 0 0 0 0 25 39 4 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 39 44 4 0 0 0 0 18 44 4 0 0 0 0 17 45 4 0 0 0 0 45 46 4 0 0 0 0 15 46 4 0 0 0 0 46 47 4 0 0 0 0 12 47 4 0 0 0 0 11 48 4 0 0 0 0 48 49 4 0 0 0 0 9 49 4 0 0 0 0 49 50 4 0 0 0 0 6 50 4 0 0 0 0 5 51 1 0 0 0 0 51 52 1 0 0 0 0 2 52 1 0 0 0 0 M CHG 1 37 1 M STY 2 1 DAT 2 DAT M SAL 1 1 45 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 48 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,258 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1cc(c(OCCCC(=O)NCCCN=[N+]=N)c(c1)C(C)(C)C)C(C)(C)C > 705.93 > 7.09 > 8 > 4 > 6 > 14 $$$$ Mrv2206 07082205062D 43 46 0 0 0 0 999 V2000 -3.2821 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2821 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 0.9176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 3.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 6.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 4.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 5.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6433 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0722 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7867 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5012 4.9886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2157 5.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 2.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 2.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 14 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 2 0 0 0 0 19 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 33 38 4 0 0 0 0 12 38 4 0 0 0 0 11 39 4 0 0 0 0 39 40 4 0 0 0 0 9 40 4 0 0 0 0 40 41 4 0 0 0 0 6 41 4 0 0 0 0 5 42 1 0 0 0 0 42 43 1 0 0 0 0 2 43 1 0 0 0 0 M CHG 1 31 1 M STY 1 1 DAT M SAL 1 1 39 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,259 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1cc(c(OCCCC(=O)NCCCN=[N+]=N)c(c1)C(C)(C)C)C(C)(C)C > 589.81 > 5.78 > 7 > 3 > 4 > 13 $$$$ Mrv2206 07082205062D 28 24 0 0 0 0 999 V2000 -4.6143 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 0.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 0.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 -0.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 -0.7734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -0.7734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 -2.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 -2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4859 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -4.4859 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 4 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 4 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 1,260 > Cl.Cl.Cl.Cl.CN(C)CCCN=C(N)c1ccccc1C(N)=NCCCN(C)C > 478.33 > 0.42 > 6 > 2 > 1 > 10 $$$$ Mrv2206 07082205062D 34 38 0 0 0 0 999 V2000 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 16 26 4 0 0 0 0 12 27 4 0 0 0 0 8 27 4 0 0 0 0 4 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 29 34 4 0 0 0 0 2 34 4 0 0 0 0 M CHG 2 2 1 24 1 M END > 1,261 > C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc2c[n+](C)c3ccccc3c2)cc2ccccc12 > 449.51 > -4.57 > 3 > 2 > 5 > 4 $$$$ Mrv2206 07082205062D 34 38 0 0 0 0 999 V2000 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 17 27 1 0 0 0 0 4 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 M CHG 2 2 1 19 1 M END > 1,262 > C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc2c[n+](C)c3ccccc3c2)cc2ccccc12 > 449.51 > -4.57 > 3 > 2 > 5 > 4 $$$$ Mrv2206 07082205062D 42 48 0 0 0 0 999 V2000 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 7.4250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8592 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 21 31 4 0 0 0 0 17 32 4 0 0 0 0 32 33 4 0 0 0 0 14 33 4 0 0 0 0 33 34 4 0 0 0 0 11 34 4 0 0 0 0 34 35 4 0 0 0 0 8 35 4 0 0 0 0 4 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 37 42 4 0 0 0 0 2 42 4 0 0 0 0 M CHG 2 2 1 29 1 M END > 1,265 > C[n+]1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc2c[n+](C)c3ccccc3c2)cc2ccccc12 > 550.62 > -3.04 > 4 > 2 > 7 > 4 $$$$ Mrv2206 07082205062D 42 48 0 0 0 0 999 V2000 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -4.9500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.5749 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 33 34 1 0 0 0 0 29 35 4 0 0 0 0 25 35 4 0 0 0 0 21 36 4 0 0 0 0 36 37 4 0 0 0 0 18 37 4 0 0 0 0 37 38 4 0 0 0 0 15 38 4 0 0 0 0 38 39 4 0 0 0 0 12 39 4 0 0 0 0 8 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 6 42 4 0 0 0 0 2 42 4 0 0 0 0 M CHG 2 2 1 33 1 M END > 1,269 > C[n+]1cccc2cc(NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)Nc3ccc4[n+](C)cccc4c3)ccc12 > 550.62 > -3.04 > 4 > 2 > 7 > 4 $$$$ Mrv2206 07082205062D 52 54 0 0 1 0 999 V2000 2.4454 -2.5855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -4.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.4151 -0.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5901 -2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7171 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5888 -6.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -7.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.7048 -2.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0850 -2.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 1 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 19 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 17 1 0 0 0 0 29 30 1 1 0 0 0 15 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 12 1 0 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 37 36 1 0 0 0 0 37 38 1 6 0 0 0 38 39 1 0 0 0 0 40 37 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 35 1 0 0 0 0 43 44 1 1 0 0 0 42 45 1 1 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 14 49 1 6 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 M CHG 4 2 1 21 1 45 1 49 1 M END > 1,273 > [NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]([NH3+])[C@H]1O > 589.64 > -8.58 > 13 > 13 > 3 > 10 $$$$ Mrv2206 07082205062D 17 17 0 0 0 0 999 V2000 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 1,274 > CN(C)c1nc(N)c(nc1Cl)C(=O)N=C(N)N > 257.68 > 0.05 > 8 > 3 > 1 > 2 $$$$ Mrv2206 07082205062D 32 34 0 0 0 0 999 V2000 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 3 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 14 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 24 32 4 0 0 0 0 13 32 4 0 0 0 0 2 32 1 0 0 0 0 M CHG 2 18 1 28 1 M END > 1,275 > OCC[NH2+]CCNc1ccc(NCC[NH2+]CCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 > 446.50 > 0.65 > 8 > 8 > 3 > 12 $$$$ Mrv2206 07082205062D 36 38 0 0 0 0 999 V2000 0.4533 -5.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8236 -4.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3455 -2.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 -2.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 11 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 25 35 1 0 0 0 0 35 36 2 0 0 0 0 10 36 1 0 0 0 0 M CHG 2 2 1 29 1 M END > 1,276 > OCC[NH2+]CCNc1ccc(NCC[NH2+]CCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 > 446.50 > 0.65 > 8 > 8 > 3 > 12 $$$$ Mrv2206 07082205062D 45 47 0 0 1 0 999 V2000 1.8414 -3.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -1.7605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0993 -1.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 -0.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0257 0.2768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 -0.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9684 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1105 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 6 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 6 0 0 0 23 20 1 0 0 0 0 23 24 1 0 0 0 0 24 17 1 0 0 0 0 24 25 1 1 0 0 0 23 26 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 15 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 12 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 30 37 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 10 41 1 0 0 0 0 6 41 1 0 0 0 0 9 42 1 1 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 M CHG 5 2 1 26 1 33 1 37 1 42 1 M END > 1,277 > C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O > 452.57 > -4.32 > 7 > 8 > 3 > 6 $$$$ Mrv2206 07082205062D 46 48 0 0 1 0 999 V2000 1.8414 -3.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -1.7605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0993 -1.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 -0.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0257 0.2768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 -0.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9684 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1105 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 6 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 6 0 0 0 23 20 1 0 0 0 0 23 24 1 0 0 0 0 24 17 1 0 0 0 0 24 25 1 1 0 0 0 23 26 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 15 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 12 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 30 37 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 10 42 1 0 0 0 0 6 42 1 0 0 0 0 9 43 1 1 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 M CHG 5 2 1 26 1 33 1 37 1 43 1 M END > 1,281 > CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O > 480.62 > -3.53 > 7 > 8 > 3 > 8 $$$$ Mrv2206 07082205062D 50 52 0 0 1 0 999 V2000 -4.6993 -5.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -5.7750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 -6.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2704 -3.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -4.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3426 -8.1331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 -7.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -7.8257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1826 -7.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 -8.5275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5551 -8.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 -9.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 -9.2420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6577 -9.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -9.0705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9021 -9.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8612 -4.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 -5.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 1 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 19 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 17 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 15 34 1 0 0 0 0 34 35 1 6 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 38 37 1 0 0 0 0 38 39 1 6 0 0 0 39 40 1 0 0 0 0 41 38 1 0 0 0 0 41 42 1 6 0 0 0 41 43 1 0 0 0 0 43 36 1 0 0 0 0 43 44 1 1 0 0 0 34 45 1 0 0 0 0 12 45 1 0 0 0 0 45 46 1 0 0 0 0 14 47 1 6 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 M CHG 4 2 1 21 1 30 1 47 1 M END > 1,286 > [NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C1O > 559.61 > -7.95 > 12 > 12 > 3 > 10 $$$$ Mrv2206 07082205062D 94103 0 0 0 0 999 V2000 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -7.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -7.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -8.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -9.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -9.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -10.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -10.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -10.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -11.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -11.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 -10.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -10.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 -10.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 -9.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -8.6706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8328 -9.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1683 -10.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 -10.3504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 -10.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 -11.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 -11.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -11.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -11.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6298 -10.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 -10.6091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4804 -11.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3009 -12.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 -12.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3310 -13.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -12.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 -13.1926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -12.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -12.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -11.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -12.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -11.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -10.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -10.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -9.6416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -10.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -10.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -11.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -12.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -12.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -12.9416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -8.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -8.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 22 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 20 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 49 57 1 0 0 0 0 57 58 1 0 0 0 0 18 59 4 0 0 0 0 59 60 4 0 0 0 0 16 60 4 0 0 0 0 12 61 4 0 0 0 0 61 62 4 0 0 0 0 10 62 4 0 0 0 0 8 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 66 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 78 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 76 85 1 0 0 0 0 85 86 1 0 0 0 0 64 87 1 0 0 0 0 7 87 1 0 0 0 0 87 88 1 0 0 0 0 5 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 3 93 1 0 0 0 0 93 94 1 0 0 0 0 M END > 1,289 > NCC1OC(OC2C(Cn3cc(COCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(N)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,359.41 > -15.70 > 41 > 24 > 10 > 23 $$$$ Mrv2206 07082205062D 94103 0 0 0 0 999 V2000 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -7.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -7.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -8.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -9.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -9.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -10.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -10.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -10.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -11.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -11.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 -10.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -10.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 -10.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 -9.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -8.6706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8328 -9.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1683 -10.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 -10.3504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 -10.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 -11.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 -11.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -11.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -11.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6298 -10.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 -10.6091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4804 -11.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3009 -12.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 -12.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3310 -13.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -12.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 -13.1926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -12.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -12.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -11.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -12.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -11.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -10.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -10.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -9.6416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -10.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -10.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -11.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -12.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -12.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -12.9416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -8.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -8.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 22 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 20 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 49 57 1 0 0 0 0 57 58 1 0 0 0 0 18 59 4 0 0 0 0 59 60 4 0 0 0 0 16 60 4 0 0 0 0 12 61 4 0 0 0 0 61 62 4 0 0 0 0 10 62 4 0 0 0 0 8 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 66 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 78 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 76 85 1 0 0 0 0 85 86 1 0 0 0 0 64 87 1 0 0 0 0 7 87 1 0 0 0 0 87 88 1 0 0 0 0 5 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 3 93 1 0 0 0 0 93 94 1 0 0 0 0 M END > 1,290 > NCC1OC(OC2C(Cn3cc(CCCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(N)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,357.44 > -14.73 > 40 > 24 > 10 > 23 $$$$ Mrv2206 07082205062D 99109 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -5.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3045 -4.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 -3.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4539 -3.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 -3.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7593 -2.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4237 -1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 -0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8160 -0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8160 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1486 1.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 1.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 0.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 0.7864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 2.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 3.6286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 3.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9488 3.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 4.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 4.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 5.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 4.2098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 5.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 6.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 5.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 6.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 5.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 5.3085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7135 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2681 0.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8812 1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7097 2.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3228 2.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 3.4772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1074 2.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7205 2.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2789 1.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0635 1.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6658 1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8373 0.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -0.3727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8362 -0.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6099 -3.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -4.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 37 46 1 0 0 0 0 46 47 1 0 0 0 0 25 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 23 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 52 60 1 0 0 0 0 60 61 1 0 0 0 0 21 62 4 0 0 0 0 62 63 4 0 0 0 0 19 63 4 0 0 0 0 17 64 4 0 0 0 0 64 65 4 0 0 0 0 14 65 4 0 0 0 0 12 66 4 0 0 0 0 66 67 4 0 0 0 0 10 67 4 0 0 0 0 8 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 71 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 81 90 1 0 0 0 0 90 91 1 0 0 0 0 69 92 1 0 0 0 0 7 92 1 0 0 0 0 92 93 1 0 0 0 0 5 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 3 98 1 0 0 0 0 98 99 1 0 0 0 0 M END > 1,291 > NCC1OC(OC2C(Cn3cc(Cc4ccc(Cc5cn(CC6OC(OC7C(O)C(N)CC(N)C7OC7OC(CN)C(O)C(O)C7N)C(O)C6OC6OC(N)C(O)C(O)C6N)nn5)cc4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,419.51 > -13.53 > 40 > 24 > 11 > 23 $$$$ Mrv2206 07082205062D 95104 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 -6.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 -6.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -5.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2210 -6.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6335 -5.3204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4540 -5.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9389 -5.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6840 -6.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -7.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -7.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -8.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -7.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -7.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 -8.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4935 -7.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 -9.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -9.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -10.4711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -9.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -9.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -10.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -10.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -11.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -12.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 -11.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -12.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -12.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0659 -11.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7803 -12.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0659 -10.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7803 -10.4711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -6.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8035 -6.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7639 -5.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2488 -5.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0693 -5.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4049 -6.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2253 -6.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5609 -6.9140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7103 -5.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5307 -5.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3747 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8596 -4.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 -4.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2187 -3.8993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 -4.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 -5.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 0 0 0 0 23 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 21 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 50 58 1 0 0 0 0 58 59 1 0 0 0 0 19 60 4 0 0 0 0 60 61 4 0 0 0 0 17 61 4 0 0 0 0 12 62 4 0 0 0 0 62 63 4 0 0 0 0 10 63 4 0 0 0 0 8 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 67 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 79 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 77 86 1 0 0 0 0 86 87 1 0 0 0 0 65 88 1 0 0 0 0 7 88 1 0 0 0 0 88 89 1 0 0 0 0 5 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 3 94 1 0 0 0 0 94 95 1 0 0 0 0 M END > 1,292 > NCC1OC(OC2C(Cn3cc(CCCCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(N)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,371.47 > -14.29 > 40 > 24 > 10 > 24 $$$$ Mrv2206 07082205062D 99108 0 0 0 0 999 V2000 4.5840 -5.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -6.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -7.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -7.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -8.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 -8.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -9.6393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -10.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -11.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -11.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 -12.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 -13.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -13.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -14.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5209 -14.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 -14.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0901 -15.3188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5317 -13.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 -13.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9733 -12.6008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5756 -12.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4040 -12.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0171 -11.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8017 -11.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4148 -11.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1995 -11.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3710 -12.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2433 -10.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 -9.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4587 -10.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2872 -9.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8456 -10.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 -10.4770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -12.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -12.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 -11.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -10.6799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -10.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -11.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 -11.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 -12.8038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -11.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 -11.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -10.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 -10.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 -10.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -9.5759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -9.6393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 -8.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -5.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -6.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -5.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -4.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -3.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -3.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -2.5627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 -0.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -1.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -2.2121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 0.2629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 1.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 1.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 1.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 2.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 2.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 3.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 2.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 2.7379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 0.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 0.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -0.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 1.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4216 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 3.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2421 1.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 2.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7270 1.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 1.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3915 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8764 -0.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 -2.5627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -3.3474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 11 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 9 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 38 46 1 0 0 0 0 46 47 1 0 0 0 0 7 48 4 0 0 0 0 48 49 4 0 0 0 0 5 49 4 0 0 0 0 2 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 62 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 74 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 72 81 1 0 0 0 0 81 82 1 0 0 0 0 60 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 58 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 89 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 87 96 1 0 0 0 0 96 97 1 0 0 0 0 56 98 4 0 0 0 0 98 99 4 0 0 0 0 54 99 4 0 0 0 0 M END > 1,293 > CC(CCc1cn(CC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(N)C(O)C(O)C2N)nn1)=C(C)CCc1cn(CC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)nn1 > 1,425.56 > -13.27 > 40 > 24 > 10 > 25 $$$$ Mrv2206 07082205062D 97106 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 -6.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 -6.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -5.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1986 -6.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8117 -5.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6187 -5.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0312 -5.0233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8517 -4.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1873 -4.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7748 -3.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3268 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1553 -2.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3706 -1.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7575 -2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9291 -3.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9729 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 -2.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8014 -1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4145 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1991 -0.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8122 -0.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6407 0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8561 0.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6845 1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8999 1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 2.4959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2976 1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1261 2.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0822 1.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6953 2.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2538 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0384 0.6692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0805 -3.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7949 -2.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9942 -4.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6073 -4.5639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3919 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5635 -3.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3481 -3.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5196 -2.4401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9612 -3.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7458 -3.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7897 -4.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4027 -5.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0050 -4.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8335 -5.6680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 -4.4102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7255 -4.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 37 46 1 0 0 0 0 46 47 1 0 0 0 0 25 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 23 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 52 60 1 0 0 0 0 60 61 1 0 0 0 0 21 62 4 0 0 0 0 62 63 4 0 0 0 0 19 63 4 0 0 0 0 12 64 4 0 0 0 0 64 65 4 0 0 0 0 10 65 4 0 0 0 0 8 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 69 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 81 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 79 88 1 0 0 0 0 88 89 1 0 0 0 0 67 90 1 0 0 0 0 7 90 1 0 0 0 0 90 91 1 0 0 0 0 5 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 3 96 1 0 0 0 0 96 97 1 0 0 0 0 M END > 1,294 > NCC1OC(OC2C(Cn3cc(CCCCCCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(N)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,399.52 > -13.40 > 40 > 24 > 10 > 26 $$$$ Mrv2206 07082205062D 103112 0 0 0 0 999 V2000 -2.0166 -4.5136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 -4.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 -5.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 -5.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -6.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -7.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 -7.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -8.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 -8.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -8.9102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 -8.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -8.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -8.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 -8.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 -8.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3326 -8.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7616 -8.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1905 -8.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9050 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6195 -8.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7057 -7.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5127 -7.2282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8482 -6.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6687 -6.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0812 -5.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8882 -5.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5013 -5.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3298 -4.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5451 -4.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9320 -4.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3736 -3.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5890 -3.1694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9867 -2.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7713 -3.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3844 -2.5753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9428 -3.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7275 -4.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3406 -3.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1690 -2.8302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7821 -2.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6106 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2237 -0.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5667 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1798 -1.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7383 -3.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5229 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1252 -3.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2967 -4.6991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9744 -6.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6889 -7.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2207 -7.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0492 -7.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6623 -8.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4469 -8.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0600 -8.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8446 -8.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8885 -9.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5016 -10.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1039 -9.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9324 -10.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4908 -9.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7062 -9.4223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9252 -7.9426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3731 -8.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 -9.4531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -9.6247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 -7.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0236 -7.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -6.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4526 -7.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4526 -7.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -8.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -8.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -9.1408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8815 -7.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8815 -7.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5960 -6.6658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -6.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -5.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8815 -5.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5960 -5.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3104 -5.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0249 -5.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0249 -6.6658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3104 -4.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0249 -4.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5960 -4.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5960 -3.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8815 -4.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -4.1908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -6.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -5.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 -6.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -7.0971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 -5.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 -5.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -5.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 -4.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 33 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 43 52 1 0 0 0 0 52 53 1 0 0 0 0 31 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 29 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 58 66 1 0 0 0 0 66 67 1 0 0 0 0 27 68 4 0 0 0 0 68 69 4 0 0 0 0 25 69 4 0 0 0 0 12 70 4 0 0 0 0 70 71 4 0 0 0 0 10 71 4 0 0 0 0 8 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 75 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 87 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 85 94 1 0 0 0 0 94 95 1 0 0 0 0 73 96 1 0 0 0 0 7 96 1 0 0 0 0 96 97 1 0 0 0 0 5 98 1 0 0 0 0 98 99 1 0 0 0 0 98100 1 0 0 0 0 100101 1 0 0 0 0 100102 1 0 0 0 0 3102 1 0 0 0 0 102103 1 0 0 0 0 M END > 1,295 > NCC1OC(OC2C(Cn3cc(COCCCCCCCCOCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(N)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,487.63 > -13.39 > 42 > 24 > 10 > 32 $$$$ Mrv2206 07082205062D 107116 0 0 0 0 999 V2000 -9.8420 0.9313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2289 0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4443 0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8312 0.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0466 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4335 -0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6050 -1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0530 -1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 -1.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7476 -2.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0025 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 -3.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -4.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8096 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6675 -4.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -4.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4022 -4.0332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2226 -4.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7076 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4526 -2.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 -2.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 -1.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4056 -0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 -1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 -2.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 -0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 0.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 1.1176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4056 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 0.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 1.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4056 1.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4056 2.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 2.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 3.5926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 2.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 3.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8345 2.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5490 2.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8345 1.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5490 1.1176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7875 -2.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5721 -2.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5326 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0175 -4.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8380 -4.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3229 -4.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1434 -4.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6283 -5.2818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4789 -3.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2994 -3.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9940 -3.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3296 -2.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1735 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9186 -2.4949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9897 -3.3187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1827 -3.4902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 -2.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4655 -2.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2725 -2.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8856 -2.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7140 -3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9294 -3.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3163 -3.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7579 -4.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 -4.8538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3710 -5.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1556 -4.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7687 -5.4479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3271 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1117 -3.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7248 -4.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5533 -5.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1664 -5.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9949 -6.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6080 -7.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9510 -5.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5641 -6.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1226 -4.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9072 -4.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5095 -4.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6810 -3.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3587 -1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0732 -0.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0904 1.3990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4882 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3166 2.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2728 1.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8859 1.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 37 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 47 56 1 0 0 0 0 56 57 1 0 0 0 0 35 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 33 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 62 70 1 0 0 0 0 70 71 1 0 0 0 0 31 72 4 0 0 0 0 72 73 4 0 0 0 0 29 73 4 0 0 0 0 12 74 4 0 0 0 0 74 75 4 0 0 0 0 10 75 4 0 0 0 0 8 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 79 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 91 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 89 98 1 0 0 0 0 98 99 1 0 0 0 0 77100 1 0 0 0 0 7100 1 0 0 0 0 100101 1 0 0 0 0 5102 1 0 0 0 0 102103 1 0 0 0 0 102104 1 0 0 0 0 104105 1 0 0 0 0 104106 1 0 0 0 0 3106 1 0 0 0 0 106107 1 0 0 0 0 M END > 1,296 > NCC1OC(OC2C(Cn3cc(COCCCCCCCCCCCCOCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(N)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,543.74 > -11.61 > 42 > 24 > 10 > 36 $$$$ Mrv2206 07082205062D 99109 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 -6.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 -6.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 -7.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -7.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 -8.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -8.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 -9.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 -9.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8804 -10.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 -10.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1134 -9.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9203 -9.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5334 -9.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3619 -8.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5773 -8.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9642 -8.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4057 -7.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6211 -6.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -6.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8035 -6.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4166 -6.3891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9750 -7.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7596 -8.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3727 -7.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2012 -6.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8143 -6.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6427 -5.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2558 -4.7330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5989 -6.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2120 -5.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7704 -7.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5550 -7.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1573 -7.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3289 -8.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0066 -10.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7210 -10.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -10.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0814 -11.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6945 -12.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5229 -12.9812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1360 -13.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9645 -14.3402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9206 -13.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5337 -13.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0922 -12.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8768 -12.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4791 -11.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8916 -11.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6504 -8.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 -8.3514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 -7.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 26 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 24 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 53 61 1 0 0 0 0 61 62 1 0 0 0 0 22 63 4 0 0 0 0 63 64 4 0 0 0 0 20 64 4 0 0 0 0 18 65 4 0 0 0 0 14 65 4 0 0 0 0 12 66 4 0 0 0 0 66 67 4 0 0 0 0 10 67 4 0 0 0 0 8 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 71 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 81 90 1 0 0 0 0 90 91 1 0 0 0 0 69 92 1 0 0 0 0 7 92 1 0 0 0 0 92 93 1 0 0 0 0 5 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 3 98 1 0 0 0 0 98 99 1 0 0 0 0 M END > 1,297 > NCC1OC(OC2C(Cn3cc(Cc4cccc(Cc5cn(CC6OC(OC7C(O)C(N)CC(N)C7OC7OC(CN)C(O)C(O)C7N)C(O)C6OC6OC(N)C(O)C(O)C6N)nn5)c4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,419.51 > -13.53 > 40 > 24 > 11 > 23 $$$$ Mrv2206 07082205062D 94103 0 0 0 0 999 V2000 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -7.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -7.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -8.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -9.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -9.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -10.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -10.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -10.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -11.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -11.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 -10.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -10.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 -10.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 -9.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -8.6706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8328 -9.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1683 -10.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 -10.3504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 -10.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 -11.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 -11.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -11.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -11.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6298 -10.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 -10.6091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4804 -11.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3009 -12.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 -12.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3310 -13.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -12.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 -13.1926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -12.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -12.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -11.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -12.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -11.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -10.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -10.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -9.6416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -10.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -10.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -11.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -12.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -12.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -12.9416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -8.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -8.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 22 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 20 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 49 57 1 0 0 0 0 57 58 1 0 0 0 0 18 59 1 0 0 0 0 59 60 2 0 0 0 0 16 60 1 0 0 0 0 12 61 1 0 0 0 0 61 62 2 0 0 0 0 10 62 1 0 0 0 0 8 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 66 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 78 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 76 85 1 0 0 0 0 85 86 1 0 0 0 0 64 87 1 0 0 0 0 7 87 1 0 0 0 0 87 88 1 0 0 0 0 5 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 3 93 1 0 0 0 0 93 94 1 0 0 0 0 M END > 1,298 > NCC1OC(OC2C(Cn3cc(COCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(N)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,359.41 > -15.70 > 41 > 24 > 10 > 23 $$$$ Mrv2206 07082205062D 94103 0 0 0 0 999 V2000 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -7.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -7.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -8.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -9.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -9.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -10.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -10.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -10.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -11.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -11.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 -10.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -10.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 -10.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 -9.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -8.6706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8328 -9.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1683 -10.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 -10.3504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 -10.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 -11.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 -11.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -11.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -11.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6298 -10.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4503 -10.6091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4804 -11.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3009 -12.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 -12.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3310 -13.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -12.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 -13.1926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -12.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -12.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -11.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -12.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -11.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -10.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -10.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -9.6416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -10.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -10.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -11.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -12.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -12.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -12.9416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -8.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -8.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 22 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 20 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 49 57 1 0 0 0 0 57 58 1 0 0 0 0 18 59 1 0 0 0 0 59 60 2 0 0 0 0 16 60 1 0 0 0 0 12 61 1 0 0 0 0 61 62 2 0 0 0 0 10 62 1 0 0 0 0 8 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 66 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 78 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 76 85 1 0 0 0 0 85 86 1 0 0 0 0 64 87 1 0 0 0 0 7 87 1 0 0 0 0 87 88 1 0 0 0 0 5 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 3 93 1 0 0 0 0 93 94 1 0 0 0 0 M END > 1,299 > NCC1OC(OC2C(Cn3cc(CCCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(N)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,357.44 > -14.73 > 40 > 24 > 10 > 23 $$$$ Mrv2206 07082205062D 99109 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 -7.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -7.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 -8.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -8.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 -9.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 -9.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8804 -10.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 -10.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1134 -9.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9203 -9.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5334 -9.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3619 -8.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5773 -8.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9642 -8.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4057 -7.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6211 -6.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -6.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8035 -6.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4166 -6.3891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9750 -7.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7596 -8.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3727 -7.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2012 -6.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8143 -6.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6427 -5.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2558 -4.7330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5989 -6.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2120 -5.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7704 -7.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5550 -7.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1573 -7.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3289 -8.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0066 -10.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7210 -10.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -10.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0814 -11.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6945 -12.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4791 -11.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0922 -12.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8768 -12.2164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9206 -13.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5337 -13.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1360 -13.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9645 -14.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5229 -12.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7383 -13.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6504 -8.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 -8.3514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 -7.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 -6.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 -6.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 36 45 1 0 0 0 0 45 46 1 0 0 0 0 24 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 22 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 51 59 1 0 0 0 0 59 60 1 0 0 0 0 20 61 1 0 0 0 0 61 62 2 0 0 0 0 18 62 1 0 0 0 0 16 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 14 65 1 0 0 0 0 12 66 1 0 0 0 0 66 67 2 0 0 0 0 10 67 1 0 0 0 0 8 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 71 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 81 90 1 0 0 0 0 90 91 1 0 0 0 0 69 92 1 0 0 0 0 7 92 1 0 0 0 0 92 93 1 0 0 0 0 5 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 3 98 1 0 0 0 0 98 99 1 0 0 0 0 M END > 1,300 > NCC1OC(OC2C(Cn3cc(Cc4cccc(Cc5cn(CC6OC(OC7C(O)C(N)CC(N)C7OC7OC(CN)C(O)C(O)C7N)C(O)C6OC6OC(N)C(O)C(O)C6N)nn5)c4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,419.51 > -13.53 > 40 > 24 > 11 > 23 $$$$ Mrv2206 07082205062D 99109 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -5.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3045 -4.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 -3.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4539 -3.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 -3.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7593 -2.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4237 -1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 -0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8160 -0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8160 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1486 1.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 1.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 0.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 0.7864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 2.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 3.6286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 3.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9488 3.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 4.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 4.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 5.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 4.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 4.2098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 5.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 6.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 5.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 6.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 5.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 5.3085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7135 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2681 0.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8812 1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7097 2.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3228 2.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 3.4772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1074 2.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7205 2.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2789 1.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0635 1.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6658 1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8373 0.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -0.3727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8362 -0.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6099 -3.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -4.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 37 46 1 0 0 0 0 46 47 1 0 0 0 0 25 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 23 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 52 60 1 0 0 0 0 60 61 1 0 0 0 0 21 62 1 0 0 0 0 62 63 2 0 0 0 0 19 63 1 0 0 0 0 17 64 1 0 0 0 0 64 65 2 0 0 0 0 14 65 1 0 0 0 0 12 66 1 0 0 0 0 66 67 2 0 0 0 0 10 67 1 0 0 0 0 8 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 71 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 81 90 1 0 0 0 0 90 91 1 0 0 0 0 69 92 1 0 0 0 0 7 92 1 0 0 0 0 92 93 1 0 0 0 0 5 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 3 98 1 0 0 0 0 98 99 1 0 0 0 0 M END > 1,301 > NCC1OC(OC2C(Cn3cc(Cc4ccc(Cc5cn(CC6OC(OC7C(O)C(N)CC(N)C7OC7OC(CN)C(O)C(O)C7N)C(O)C6OC6OC(N)C(O)C(O)C6N)nn5)cc4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,419.51 > -13.53 > 40 > 24 > 11 > 23 $$$$ Mrv2206 07082205062D 95104 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 -6.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 -6.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -5.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2210 -6.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6335 -5.3204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4540 -5.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9389 -5.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6840 -6.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -7.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -7.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -8.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -7.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -7.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 -8.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4935 -7.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 -9.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -9.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -10.4711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -9.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -9.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -10.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -10.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -11.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -12.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 -11.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -12.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3514 -12.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0659 -11.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7803 -12.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0659 -10.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7803 -10.4711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -6.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8035 -6.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7639 -5.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2488 -5.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0693 -5.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4049 -6.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2253 -6.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5609 -6.9140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7103 -5.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5307 -5.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3747 -4.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8596 -4.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 -4.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2187 -3.8993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 -4.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 -5.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 0 0 0 0 23 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 21 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 50 58 1 0 0 0 0 58 59 1 0 0 0 0 19 60 1 0 0 0 0 60 61 2 0 0 0 0 17 61 1 0 0 0 0 12 62 1 0 0 0 0 62 63 2 0 0 0 0 10 63 1 0 0 0 0 8 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 67 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 79 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 77 86 1 0 0 0 0 86 87 1 0 0 0 0 65 88 1 0 0 0 0 7 88 1 0 0 0 0 88 89 1 0 0 0 0 5 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 3 94 1 0 0 0 0 94 95 1 0 0 0 0 M END > 1,302 > NCC1OC(OC2C(Cn3cc(CCCCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(N)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,371.47 > -14.29 > 40 > 24 > 10 > 24 $$$$ Mrv2206 07082205062D 99108 0 0 0 0 999 V2000 4.5840 -5.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -6.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -7.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -7.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -8.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 -8.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -9.6393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -10.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -11.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 -11.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -12.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -12.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -12.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -11.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -10.8150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -10.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -9.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -11.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -12.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -12.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -12.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -13.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -13.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -13.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -13.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -13.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -12.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -14.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -14.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -14.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -15.7650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -14.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -14.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 -12.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 -13.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -11.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 -11.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7144 -12.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2295 -13.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 -14.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -14.7034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3855 -14.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7211 -14.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -13.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6909 -13.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5349 -12.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0198 -12.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -9.6393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 -8.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -5.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -6.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -5.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -4.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -3.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -3.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -2.5627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 -0.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 0.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -1.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -2.2121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 0.2629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 1.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 1.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 1.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 2.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 2.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 3.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 2.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 2.7379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 0.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 0.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -0.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 1.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4216 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 3.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2421 1.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 2.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7270 1.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 1.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3915 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8764 -0.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 -2.5627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -3.3474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 11 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 9 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 38 46 1 0 0 0 0 46 47 1 0 0 0 0 7 48 1 0 0 0 0 48 49 2 0 0 0 0 5 49 1 0 0 0 0 2 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 62 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 74 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 72 81 1 0 0 0 0 81 82 1 0 0 0 0 60 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 58 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 89 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 87 96 1 0 0 0 0 96 97 1 0 0 0 0 56 98 1 0 0 0 0 98 99 2 0 0 0 0 54 99 1 0 0 0 0 M END > 1,303 > C\C(CCc1cn(CC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(N)C(O)C(O)C2N)nn1)=C(\C)CCc1cn(CC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)nn1 > 1,425.56 > -13.27 > 40 > 24 > 10 > 25 $$$$ Mrv2206 07082205062D 97106 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 -6.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 -6.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -5.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1986 -6.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8117 -5.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6187 -5.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0312 -5.0233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8517 -4.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1873 -4.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7748 -3.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3268 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1553 -2.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3706 -1.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7575 -2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9291 -3.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9729 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 -2.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8014 -1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4145 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1991 -0.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8122 -0.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6407 0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8561 0.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6845 1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8999 1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 2.4959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2976 1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1261 2.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0822 1.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6953 2.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2538 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0384 0.6692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0805 -3.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7949 -2.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9942 -4.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6073 -4.5639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3919 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5635 -3.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3481 -3.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5196 -2.4401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9612 -3.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7458 -3.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7897 -4.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4027 -5.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0050 -4.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8335 -5.6680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 -4.4102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7255 -4.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 37 46 1 0 0 0 0 46 47 1 0 0 0 0 25 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 23 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 52 60 1 0 0 0 0 60 61 1 0 0 0 0 21 62 1 0 0 0 0 62 63 2 0 0 0 0 19 63 1 0 0 0 0 12 64 1 0 0 0 0 64 65 2 0 0 0 0 10 65 1 0 0 0 0 8 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 69 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 81 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 79 88 1 0 0 0 0 88 89 1 0 0 0 0 67 90 1 0 0 0 0 7 90 1 0 0 0 0 90 91 1 0 0 0 0 5 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 3 96 1 0 0 0 0 96 97 1 0 0 0 0 M END > 1,304 > NCC1OC(OC2C(Cn3cc(CCCCCCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(N)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,399.52 > -13.40 > 40 > 24 > 10 > 26 $$$$ Mrv2206 07082205062D 103112 0 0 0 0 999 V2000 -2.0166 -4.5136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 -4.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 -5.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 -5.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -6.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -7.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 -7.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -8.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 -8.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -8.9102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 -8.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -8.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -8.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 -8.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 -8.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3326 -8.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7616 -8.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1905 -8.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9050 -8.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6195 -8.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7057 -7.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5127 -7.2282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8482 -6.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6687 -6.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0812 -5.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8882 -5.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5013 -5.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3298 -4.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5451 -4.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9320 -4.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3736 -3.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5890 -3.1694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9867 -2.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7713 -3.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3844 -2.5753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9428 -3.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7275 -4.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3406 -3.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1690 -2.8302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7821 -2.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6106 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2237 -0.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5667 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1798 -1.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7383 -3.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5229 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1252 -3.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2967 -4.6991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9744 -6.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6889 -7.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2207 -7.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0492 -7.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6623 -8.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4469 -8.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0600 -8.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8446 -8.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8885 -9.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5016 -10.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1039 -9.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9324 -10.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4908 -9.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7062 -9.4223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9252 -7.9426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3731 -8.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 -9.4531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -9.6247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 -7.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0236 -7.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -6.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4526 -7.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4526 -7.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -8.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -8.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -9.1408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8815 -7.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8815 -7.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5960 -6.6658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -6.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -5.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8815 -5.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5960 -5.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3104 -5.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0249 -5.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0249 -6.6658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3104 -4.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0249 -4.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5960 -4.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5960 -3.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8815 -4.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -4.1908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -6.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -5.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 -6.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -7.0971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 -5.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 -5.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -5.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 -4.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 33 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 43 52 1 0 0 0 0 52 53 1 0 0 0 0 31 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 29 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 58 66 1 0 0 0 0 66 67 1 0 0 0 0 27 68 1 0 0 0 0 68 69 2 0 0 0 0 25 69 1 0 0 0 0 12 70 1 0 0 0 0 70 71 2 0 0 0 0 10 71 1 0 0 0 0 8 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 75 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 87 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 85 94 1 0 0 0 0 94 95 1 0 0 0 0 73 96 1 0 0 0 0 7 96 1 0 0 0 0 96 97 1 0 0 0 0 5 98 1 0 0 0 0 98 99 1 0 0 0 0 98100 1 0 0 0 0 100101 1 0 0 0 0 100102 1 0 0 0 0 3102 1 0 0 0 0 102103 1 0 0 0 0 M END > 1,305 > NCC1OC(OC2C(Cn3cc(COCCCCCCCCOCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(N)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,487.63 > -13.39 > 42 > 24 > 10 > 32 $$$$ Mrv2206 07082205062D 107116 0 0 0 0 999 V2000 -9.8420 0.9313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2289 0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4443 0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8312 0.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0466 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4335 -0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6050 -1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0530 -1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 -1.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7476 -2.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0025 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 -3.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -4.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8096 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6675 -4.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -4.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4022 -4.0332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2226 -4.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7076 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4526 -2.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 -2.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 -1.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4056 -0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 -1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 -2.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 -0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 0.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 1.1176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4056 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 0.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 1.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4056 1.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4056 2.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 2.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 3.5926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 2.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 3.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8345 2.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5490 2.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8345 1.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5490 1.1176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7875 -2.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5721 -2.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5326 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0175 -4.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8380 -4.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3229 -4.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1434 -4.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6283 -5.2818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4789 -3.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2994 -3.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9940 -3.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3296 -2.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1735 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9186 -2.4949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9897 -3.3187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1827 -3.4902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 -2.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4655 -2.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2725 -2.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8856 -2.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7140 -3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9294 -3.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3163 -3.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7579 -4.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 -4.8538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3710 -5.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1556 -4.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7687 -5.4479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3271 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1117 -3.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7248 -4.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5533 -5.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1664 -5.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9949 -6.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6080 -7.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9510 -5.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5641 -6.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1226 -4.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9072 -4.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5095 -4.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6810 -3.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3587 -1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0732 -0.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0904 1.3990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4882 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3166 2.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2728 1.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8859 1.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 37 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 47 56 1 0 0 0 0 56 57 1 0 0 0 0 35 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 33 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 62 70 1 0 0 0 0 70 71 1 0 0 0 0 31 72 1 0 0 0 0 72 73 2 0 0 0 0 29 73 1 0 0 0 0 12 74 1 0 0 0 0 74 75 2 0 0 0 0 10 75 1 0 0 0 0 8 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 79 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 91 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 89 98 1 0 0 0 0 98 99 1 0 0 0 0 77100 1 0 0 0 0 7100 1 0 0 0 0 100101 1 0 0 0 0 5102 1 0 0 0 0 102103 1 0 0 0 0 102104 1 0 0 0 0 104105 1 0 0 0 0 104106 1 0 0 0 0 3106 1 0 0 0 0 106107 1 0 0 0 0 M END > 1,306 > NCC1OC(OC2C(Cn3cc(COCCCCCCCCCCCCOCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(N)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,543.74 > -11.61 > 42 > 24 > 10 > 36 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 3 13 4 0 0 0 0 8 13 4 0 0 0 0 M END > 1,307 > COc1cc(N)cc2ccccc12 > 173.22 > 1.98 > 2 > 1 > 2 > 1 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 9 23 4 0 0 0 0 13 23 4 0 0 0 0 M END > 1,308 > CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12 > 308.38 > 1.77 > 4 > 2 > 3 > 4 $$$$ Mrv2206 07082205062D 38 41 0 0 0 0 999 V2000 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 9 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 8 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 1 0 0 0 0 32 34 4 0 0 0 0 34 35 4 0 0 0 0 28 35 4 0 0 0 0 35 36 1 0 0 0 0 22 37 4 0 0 0 0 6 37 4 0 0 0 0 37 38 4 0 0 0 0 3 38 4 0 0 0 0 M END > 1,309 > COc1ccc2nc3c(cccc3c(NCCCCc3c(N)nc(N)nc3N)c2c1)C(=O)NCCN(C)C > 517.64 > 2.27 > 10 > 5 > 4 > 11 $$$$ Mrv2206 07082205062D 31 34 0 0 0 0 999 V2000 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 14 21 4 0 0 0 0 7 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 22 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 6 30 4 0 0 0 0 30 31 4 0 0 0 0 3 31 4 0 0 0 0 M END > 1,310 > COc1ccc2c(NCCCCNc3nc(N)nc(N)n3)c3cc(Cl)ccc3nc2c1 > 438.92 > 3.54 > 9 > 4 > 4 > 8 $$$$ Mrv2206 07082205062D 34 37 0 0 0 0 999 V2000 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 18 25 4 0 0 0 0 25 26 1 0 0 0 0 12 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 7 34 4 0 0 0 0 11 34 4 0 0 0 0 M END > 1,311 > CN(C)NC(=O)c1cccc2c(NCCCCc3c(N)nc(N)nc3N)c3ccccc3nc12 > 459.56 > 2.06 > 9 > 5 > 4 > 8 $$$$ Mrv2206 07082205062D 31 34 0 0 0 0 999 V2000 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 21 28 4 0 0 0 0 28 29 1 0 0 0 0 15 30 4 0 0 0 0 6 30 4 0 0 0 0 30 31 4 0 0 0 0 3 31 4 0 0 0 0 M END > 1,312 > COc1ccc2nc3cc(Cl)ccc3c(NCCCCc3c(N)nc(N)nc3N)c2c1 > 437.93 > 3.79 > 8 > 4 > 4 > 7 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 1.4289 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 1,313 > CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12 > 308.38 > 1.77 > 4 > 2 > 3 > 4 $$$$ Mrv2206 07082205062D 33 36 0 0 1 0 999 V2000 0.1067 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -3.7741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0597 -4.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -5.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -4.2590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0598 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -4.5561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -5.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -5.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -5.6602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -4.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -6.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 -7.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 -7.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 -7.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9099 -6.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -5.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 7 32 1 0 0 0 0 32 33 2 0 0 0 0 4 33 1 0 0 0 0 M END > 1,325 > CC(=O)c1ccc(NC(=O)OC[C@@H]2OC(=O)N[C@H]2CN2CCN(CC2)c2ccccc2)cc1 > 452.51 > 2.73 > 6 > 2 > 4 > 8 $$$$ Mrv2206 07082205062D 30 33 0 0 1 0 999 V2000 -0.6078 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -3.7741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0597 -4.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -5.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -4.2590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0598 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -4.5561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -5.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -5.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -5.6602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -4.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -6.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 -7.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 -7.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 -7.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9099 -6.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -5.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 M END > 1,327 > O=C(Cc1ccccc1)OC[C@@H]1OC(=O)N[C@H]1CN1CCN(CC1)c1ccccc1 > 409.49 > 3.10 > 4 > 1 > 4 > 8 $$$$ Mrv2206 07082205062D 30 33 0 0 0 0 999 V2000 -0.6078 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -4.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -5.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -4.5561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -5.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -5.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -5.6602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -6.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 -7.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 -7.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 -7.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9099 -6.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -5.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -4.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 19 30 1 0 0 0 0 M END > 1,328 > O=C(Cc1ccccc1)OCC1OC(=O)NC1CN1CCN(CC1)c1ccccc1 > 409.49 > 3.10 > 4 > 1 > 4 > 8 $$$$ Mrv2206 07082205062D 33 36 0 0 1 0 999 V2000 0.1067 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -3.7741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0597 -4.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -5.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -4.2590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0598 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -4.5561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -5.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -5.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -5.6602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -4.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -6.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 -7.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 -7.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 -7.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9099 -6.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -5.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 7 32 1 0 0 0 0 32 33 2 0 0 0 0 4 33 1 0 0 0 0 M END > 1,329 > CC(=O)c1ccc(NC(=O)OC[C@H]2OC(=O)N[C@H]2CN2CCN(CC2)c2ccccc2)cc1 > 452.51 > 2.73 > 6 > 2 > 4 > 8 $$$$ Mrv2206 07082205062D 33 36 0 0 0 0 999 V2000 0.1067 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -4.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -5.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -4.5561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -5.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -5.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -5.6602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -6.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 -7.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 -7.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 -7.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9099 -6.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -5.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -4.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 20 31 1 0 0 0 0 7 32 4 0 0 0 0 32 33 4 0 0 0 0 4 33 4 0 0 0 0 M END > 1,332 > CC(=O)c1ccc(NC(=O)OCC2OC(=O)NC2CN2CCN(CC2)c2ccccc2)cc1 > 452.51 > 2.73 > 6 > 2 > 4 > 8 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 -1.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 -1.6433 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9391 -2.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7565 -0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7867 -2.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 13 20 1 0 0 0 0 9 20 1 0 0 0 0 5 21 4 0 0 0 0 21 22 2 0 0 0 0 21 23 4 0 0 0 0 2 23 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 23 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,333 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC(O)C(COP(O)(O)=O)O1 > 347.22 > -2.22 > 9 > 5 > 3 > 4 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -2.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 9 16 1 0 0 0 0 5 17 4 0 0 0 0 17 18 2 0 0 0 0 17 19 4 0 0 0 0 2 19 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 19 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,334 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC(O)C(CO)O1 > 267.25 > -1.81 > 7 > 4 > 3 > 2 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -2.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 4 0 0 0 0 18 19 2 0 0 0 0 18 20 4 0 0 0 0 2 20 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 20 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,335 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(CO)C(O)C1O > 283.24 > -2.71 > 8 > 5 > 3 > 2 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 -2.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 -3.4463 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -4.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -3.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 -3.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 5 22 4 0 0 0 0 22 23 2 0 0 0 0 22 24 4 0 0 0 0 2 24 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 24 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,336 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(O)(O)=O)C(O)C1O > 363.22 > -3.12 > 10 > 6 > 3 > 4 $$$$ Mrv2206 07082205062D 38 43 0 0 0 0 999 V2000 2.6057 -2.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1466 -1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 -3.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -1.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 0.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 2.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 2.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 3.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 2.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 2.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 1.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 2.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 2.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 3.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 3.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 2.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 1.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 -0.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 0.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 -1.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -1.2335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 -2.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 6 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 M END > 1,337 > COc1cccc2c1cc1N(C3OC(CO)C(O)C(O)C3O)C(=O)c3cc4OCOc4c2c13 > 455.42 > -0.01 > 9 > 4 > 6 > 3 $$$$ Mrv2206 07082205062D 38 42 0 0 1 0 999 V2000 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3848 -3.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 -2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -1.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 16 15 1 0 0 0 0 16 10 1 0 0 0 0 16 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 1 0 0 0 22 20 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 18 26 1 0 0 0 0 13 27 1 1 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 7 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 4 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 3 38 1 0 0 0 0 M END > 1,338 > COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5C[C@@H](N)[C@@H](O)[C@@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O > 527.53 > 1.36 > 11 > 5 > 5 > 4 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 -7.1447 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 18 31 4 0 0 0 0 31 32 4 0 0 0 0 15 32 4 0 0 0 0 12 33 1 0 0 0 0 33 34 2 0 0 0 0 4 34 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,339 > Nc1nc2N=CC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)N(CO)c2c(=O)[nH]1 > 473.45 > -2.19 > 12 > 7 > 3 > 10 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 -7.1447 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 18 31 4 0 0 0 0 31 32 4 0 0 0 0 15 32 4 0 0 0 0 12 33 1 0 0 0 0 33 34 1 0 0 0 0 4 34 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,340 > Nc1nc2NCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)N(C=O)c2c(=O)[nH]1 > 473.45 > -2.49 > 11 > 7 > 3 > 9 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.1271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 2 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 7 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 11 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,341 > Nc1nc(=S)c2[nH]cnc2[nH]1 > 167.19 > -0.35 > 4 > 3 > 2 > 0 $$$$ Mrv2206 07082205062D 17 17 0 0 0 0 999 V2000 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 8 15 4 0 0 0 0 15 16 4 0 0 0 0 4 16 4 0 0 0 0 16 17 1 0 0 0 0 M END > 1,342 > CN(C)c1nc(N)c(nc1Cl)C(=O)N=C(N)N > 257.68 > 0.05 > 8 > 3 > 1 > 2 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 2 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 2 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 6 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 4 0 0 0 0 4 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 2 26 4 0 0 0 0 26 27 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,343 > Cc1cc2nc3c(nc(=O)[nH]c3=O)n(CC(O)C(O)C(O)CO)c2cc1C > 376.37 > -0.92 > 9 > 5 > 3 > 5 $$$$ Mrv2206 07082205062D 12 11 0 0 0 0 999 V2000 1.6500 4.2868 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M CHG 3 1 1 9 1 12 -1 M END > 1,344 > [NH3+]CCS(=O)(=O)CC([NH3+])C([O-])=O > 197.23 > -5.41 > 4 > 2 > 0 > 5 $$$$ Mrv2206 07082205062D 29 31 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 2 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 2 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 6 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 4 0 0 0 0 4 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 2 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,345 > CN(C)c1cc2n(CC(O)C(O)C(O)CO)c3nc(=O)[nH]c(=O)c3nc2cc1C > 405.41 > -1.42 > 10 > 5 > 3 > 6 $$$$ Mrv2206 07082205062D 27 27 0 0 0 0 999 V2000 3.8407 3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 2.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 1.8810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 1.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 0.6435 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6502 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -0.6260 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 -1.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -1.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 -1.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 -1.7884 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 -0.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 -2.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3459 -2.3696 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 -3.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0134 -1.8847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6785 -2.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 2.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 3.1185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 3.1185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1978 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 10 22 4 0 0 0 0 7 22 4 0 0 0 0 22 23 1 0 0 0 0 5 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 2 26 4 0 0 0 0 M CHG 2 7 1 27 -1 M END > 1,346 > [Cl-].Cc1c(CCOP(O)(=O)OP(O)(O)=O)sc[n+]1Cc1cnc(C)nc1N > 460.76 > -5.92 > 8 > 4 > 2 > 8 $$$$ Mrv2206 07082205062D 28 30 0 0 0 0 999 V2000 2.4922 4.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 5.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 4.4921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 3.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 4.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 4.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 4.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 3.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 3.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 4.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7834 4.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0534 4.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8636 5.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3235 3.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0534 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2433 2.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 1.8416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 1.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -0.0293 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 1.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 12 28 1 0 0 0 0 22 28 1 0 0 0 0 M END > 1,348 > CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 > 399.96 > 5.15 > 4 > 1 > 3 > 9 $$$$ Mrv2206 07082205062D 38 42 0 0 1 0 999 V2000 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6716 -3.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 -2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9538 -1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 -1.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 6 0 0 0 18 17 1 6 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 1 0 0 0 22 20 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 18 26 1 0 0 0 0 16 27 1 0 0 0 0 11 27 1 0 0 0 0 27 28 2 0 0 0 0 7 28 1 0 0 0 0 28 29 1 0 0 0 0 13 30 1 1 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 8 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 4 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 3 38 1 0 0 0 0 M END > 1,349 > COc1cccc2C(=O)C3C(C(O)=C4[C@H](C[C@@](O)(CC4=C3O)C(C)=O)O[C@@H]3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C(=O)c12 > 529.54 > -3.43 > 11 > 5 > 5 > 4 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 -4.3409 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 0.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > 1,350 > NC(=N)c1ccc(cc1)-c1cc2ccc(cc2[nH]1)C(N)=N > 277.33 > 1.48 > 4 > 5 > 3 > 3 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 5.3071 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 -4.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5620 -4.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5532 3.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3602 3.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7727 2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 2.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 9 24 1 0 0 0 0 24 25 2 0 0 0 0 6 25 1 0 0 0 0 M END > 1,355 > C1CN=C(N1)c1ccc(N\N=N\c2ccc(cc2)C2=NCCN2)cc1 > 333.40 > 2.42 > 7 > 3 > 4 > 5 $$$$ Mrv2206 07082205062D 21 22 0 0 0 0 999 V2000 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 M END > 1,356 > NC(=N)c1ccc(N\N=N\c2ccc(cc2)C(N)=N)cc1 > 281.32 > 1.76 > 7 > 5 > 2 > 5 $$$$ Mrv2206 07082205062D 21 22 0 0 0 0 999 V2000 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 5 21 1 0 0 0 0 M END > 1,357 > NC(=N)Nc1ccc(Cc2ccc(NC(N)=N)cc2)cc1 > 282.35 > 2.01 > 6 > 6 > 2 > 4 $$$$ Mrv2206 07082205062D 17 19 0 0 0 0 999 V2000 -3.0587 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 M END > 1,358 > COc1ccc(cc1)-c1cc2ccccc2[nH]1 > 223.28 > 3.48 > 1 > 1 > 3 > 2 $$$$ Mrv2206 07082205062D 32 34 0 0 0 0 999 V2000 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 19 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > 1,359 > OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 > 444.49 > 0.65 > 10 > 8 > 3 > 12 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 1,370 > CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C > 265.36 > 3.72 > 3 > 0 > 3 > 2 $$$$ Mrv2206 07082205062D 30 31 0 0 0 0 999 V2000 1.9139 -4.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 -3.4836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -2.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 -2.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -1.4024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -1.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 0.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 0.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 1.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 2.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 2.9045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 2.9045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 0.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -2.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 -3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -4.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -3.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9825 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 -3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1259 -3.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -4.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 2 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > 1,385 > Cn1cc(NC(=O)c2cc(NC(=O)C\N=C/N)cn2C)cc1C(=O)NCCC(N)=N > 415.46 > -2.73 > 7 > 6 > 2 > 9 $$$$ Mrv2206 07082205062D 26 30 0 0 0 0 999 V2000 0.8838 -2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 0.9475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 -0.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 M END > 1,392 > Nc1c([nH]c2cc(ccc12)C1=NCCN1)-c1ccc(cc1)C1=NCCN1 > 344.42 > 1.31 > 5 > 4 > 5 > 3 $$$$ Mrv2206 07082205062D 23 24 0 0 0 0 999 V2000 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 M END > 1,401 > NC(=N)Nc1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1 > 312.33 > 1.58 > 7 > 6 > 2 > 5 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 -3.8837 -4.2703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1212 -3.5558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 7 27 1 0 0 0 0 27 28 2 0 0 0 0 4 28 1 0 0 0 0 M END > 1,403 > NC(=N)c1ccc(Nc2ccc(cc2)-c2cc3cc(ccc3o2)C(N)=N)cc1 > 369.43 > 2.98 > 5 > 5 > 4 > 5 $$$$ Mrv2206 07082205062D 21 24 0 0 0 0 999 V2000 -2.6462 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 0.9475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 -0.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 M END > 1,422 > Nc1ccc(cc1)-c1cc2cc(ccc2[nH]1)C1=NCCN1 > 276.34 > 2.06 > 3 > 3 > 4 > 2 $$$$ Mrv2206 07082205062D 23 24 0 0 0 0 999 V2000 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 15 20 4 0 0 0 0 20 21 4 0 0 0 0 12 21 4 0 0 0 0 8 22 4 0 0 0 0 22 23 4 0 0 0 0 5 23 4 0 0 0 0 M END > 1,431 > NC(N)=Nc1ccc(OC(=O)c2ccc(cc2)N=C(N)N)cc1 > 312.33 > 0.85 > 7 > 4 > 2 > 5 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 5.6091 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5620 -4.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 -4.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5532 3.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3602 3.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7727 2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 2.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 3 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 1 11 4 0 0 0 0 12 11 1 4 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 18 24 4 0 0 0 0 24 25 4 0 0 0 0 15 25 4 0 0 0 0 M END > 1,432 > C1CN=C(N1)c1ccc(NN=Nc2ccc(cc2)C2=NCCN2)cc1 > 333.40 > 2.42 > 7 > 3 > 4 > 5 $$$$ Mrv2206 07082205062D 17 19 0 0 0 0 999 V2000 -3.0587 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 4 0 0 0 0 7 15 4 0 0 0 0 6 16 4 0 0 0 0 16 17 4 0 0 0 0 3 17 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 15 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,433 > COc1ccc(cc1)-c1cc2ccccc2[nH]1 > 223.28 > 3.48 > 1 > 1 > 3 > 2 $$$$ Mrv2206 07082205062D 26 30 0 0 0 0 999 V2000 0.8838 -2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 0.9475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 -0.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 7 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 3 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 18 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 2 26 4 0 0 0 0 16 26 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 15 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,434 > Nc1c([nH]c2cc(ccc12)C1=NCCN1)-c1ccc(cc1)C1=NCCN1 > 344.42 > 1.31 > 5 > 4 > 5 > 3 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 7 19 4 0 0 0 0 19 20 4 0 0 0 0 4 20 4 0 0 0 0 M END > 1,435 > CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C > 265.36 > 3.72 > 3 > 0 > 3 > 2 $$$$ Mrv2206 07082205062D 21 22 0 0 0 0 999 V2000 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 10 19 4 0 0 0 0 8 20 4 0 0 0 0 20 21 4 0 0 0 0 5 21 4 0 0 0 0 M END > 1,436 > NC(N)=Nc1ccc(Cc2ccc(cc2)N=C(N)N)cc1 > 282.35 > 1.28 > 6 > 4 > 2 > 4 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 -3.8837 -4.2703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1212 -3.5558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 15 23 4 0 0 0 0 23 24 4 0 0 0 0 13 24 4 0 0 0 0 12 25 4 0 0 0 0 25 26 4 0 0 0 0 9 26 4 0 0 0 0 7 27 4 0 0 0 0 27 28 4 0 0 0 0 4 28 4 0 0 0 0 M END > 1,437 > NC(=N)c1ccc(Nc2ccc(cc2)-c2cc3cc(ccc3o2)C(N)=N)cc1 > 369.43 > 2.98 > 5 > 5 > 4 > 5 $$$$ Mrv2206 07082205062D 21 24 0 0 0 0 999 V2000 -2.6462 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 0.9475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 -0.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 10 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 8 18 4 0 0 0 0 18 19 4 0 0 0 0 6 19 4 0 0 0 0 5 20 4 0 0 0 0 20 21 4 0 0 0 0 2 21 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 19 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,438 > Nc1ccc(cc1)-c1cc2cc(ccc2[nH]1)C1=NCCN1 > 276.34 > 2.06 > 3 > 3 > 4 > 2 $$$$ Mrv2206 07082205062D 38 42 0 0 0 0 999 V2000 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -3.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 -2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -1.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 14 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 30 38 1 0 0 0 0 M END > 1,439 > COc1cccc2C(=O)C3C(C(O)=C4C(CC(O)(CC4=C3O)C(C)=O)OC3CC(N)C(O)C(C)O3)C(=O)c12 > 529.54 > -3.43 > 11 > 5 > 5 > 4 $$$$ Mrv2206 07082205062D 30 31 0 0 0 0 999 V2000 1.9139 -4.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 -3.4836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -2.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 -2.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -1.4024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -1.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 0.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 0.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 1.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 2.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 2.9045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 4.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 0.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -2.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 -3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -4.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -3.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9825 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 -3.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1259 -3.1481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -4.3856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 4 0 0 0 10 18 4 0 0 0 0 18 19 4 0 0 0 0 8 19 4 0 0 0 0 19 20 1 0 0 0 0 4 21 4 0 0 0 0 21 22 4 0 0 0 0 2 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > 1,440 > Cn1cc(NC(=O)c2cc(NC(=O)CN=CN)cn2C)cc1C(=O)NCCC(N)=N > 415.46 > -2.73 > 7 > 6 > 2 > 9 $$$$ Mrv2206 07082205062D 30 33 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 3 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 15 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 2 30 4 0 0 0 0 13 30 4 0 0 0 0 M END > 1,442 > OCC1OC(Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)C(O)C(O)C1O > 416.38 > 0.46 > 9 > 5 > 4 > 4 $$$$ Mrv2206 07082205062D 30 33 0 0 0 0 999 V2000 -1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 1,443 > OCC1OC(Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)C(O)C(O)C1O > 416.38 > 0.46 > 9 > 5 > 4 > 4 $$$$ Mrv2206 07082205062D 32 37 0 0 0 0 999 V2000 -1.8212 -4.6019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -3.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -5.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 -6.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 -6.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0107 -6.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4232 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0107 -8.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 -8.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 -8.9865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 -7.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 -6.0424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -3.8404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -3.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 19 25 4 0 0 0 0 18 26 4 0 0 0 0 26 27 4 0 0 0 0 16 27 4 0 0 0 0 27 28 4 0 0 0 0 13 28 4 0 0 0 0 12 29 4 0 0 0 0 29 30 4 0 0 0 0 9 30 4 0 0 0 0 30 31 4 0 0 0 0 7 31 4 0 0 0 0 6 32 4 0 0 0 0 2 32 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 26 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 31 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,449 > Nc1cccc(c1)-c1nc2ccc(cc2[nH]1)-c1ccc2nc([nH]c2c1)-c1cccc(N)c1 > 416.49 > 4.58 > 4 > 4 > 6 > 3 $$$$ Mrv2206 07082205062D 31 35 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 2.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5159 1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1034 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 1.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 3.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 4.3808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 5.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 5.8490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 6.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 5.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 5.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 4 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 21 20 1 4 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 19 28 4 0 0 0 0 15 28 4 0 0 0 0 14 29 4 0 0 0 0 29 30 4 0 0 0 0 12 30 4 0 0 0 0 30 31 4 0 0 0 0 9 31 4 0 0 0 0 M END > 1,450 > C(N=NC1=NCCN1)c1cccc(c1)-c1cn2cc(C=NNC3=NCCN3)ccc2n1 > 414.48 > 1.51 > 9 > 3 > 5 > 5 $$$$ Mrv2206 07082205062D 30 32 0 0 0 0 999 V2000 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 21 25 4 0 0 0 0 25 26 4 0 0 0 0 18 26 4 0 0 0 0 14 27 4 0 0 0 0 27 28 4 0 0 0 0 11 28 4 0 0 0 0 7 29 4 0 0 0 0 29 30 4 0 0 0 0 4 30 4 0 0 0 0 M END > 1,451 > NC(=N)c1ccc(NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)C(N)=N)cc1 > 400.44 > 2.00 > 6 > 6 > 3 > 6 $$$$ Mrv2206 07082205062D 32 37 0 0 0 0 999 V2000 8.2482 5.9076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4232 5.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0107 5.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 5.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 5.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 6.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0107 6.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 4.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 4.3924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 3.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 0.0940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 M END > 1,452 > Nc1cccc(c1)-c1nc2ccc(cc2[nH]1)-c1ccc2[nH]c(nc2c1)-c1cccc(N)c1 > 416.49 > 4.58 > 4 > 4 > 6 > 3 $$$$ Mrv2206 07082205062D 31 35 0 0 0 0 999 V2000 -1.8212 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -2.1269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -2.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 -4.3095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 -4.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 -4.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 -3.6421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 0.0501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5159 -0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1034 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 -1.1059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 19 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 17 30 1 0 0 0 0 30 31 2 0 0 0 0 15 31 1 0 0 0 0 M END > 1,457 > C(\N=N/C1=NCCN1)c1cccc(c1)-c1cn2cc(\C=N\NC3=NCCN3)ccc2n1 > 414.48 > 1.51 > 9 > 3 > 5 > 5 $$$$ Mrv2206 07082205062D 30 32 0 0 0 0 999 V2000 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 7 29 1 0 0 0 0 29 30 2 0 0 0 0 4 30 1 0 0 0 0 M END > 1,461 > NC(=N)c1ccc(NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)C(N)=N)cc1 > 400.44 > 2.00 > 6 > 6 > 3 > 6 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 0.2975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -0.2455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 -1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -0.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 -0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 0.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -2.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 4 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 4 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 25 26 1 0 0 0 0 18 27 1 0 0 0 0 14 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 1,462 > Oc1ccccc1C=C1NC(=O)N(C=C2C(=O)Oc3ccccc3C2=O)C1=O > 376.32 > 1.52 > 5 > 2 > 4 > 2 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 2 0 0 0 0 15 20 4 0 0 0 0 11 20 4 0 0 0 0 9 21 4 0 0 0 0 21 22 4 0 0 0 0 2 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 30 31 1 0 0 0 0 21 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > 1,463 > Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cccc(c2)S(N)(=O)=O)cc1S(O)(=O)=O > 473.47 > 1.18 > 9 > 4 > 4 > 4 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 14 19 4 0 0 0 0 19 20 4 0 0 0 0 11 20 4 0 0 0 0 9 21 4 0 0 0 0 21 22 4 0 0 0 0 2 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 30 31 1 0 0 0 0 21 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > 1,464 > Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccc(cc2)S(N)(=O)=O)cc1S(O)(=O)=O > 473.47 > 1.38 > 9 > 4 > 4 > 4 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 2 24 1 0 0 0 0 11 24 1 0 0 0 0 M END > 1,465 > OCCNC1=CC=C(NCCO)C2C1C(=O)c1ccccc1C2=O > 328.37 > -1.21 > 6 > 4 > 3 > 6 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 2 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 10 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 7 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 24 4 0 0 0 0 5 24 4 0 0 0 0 24 25 2 0 0 0 0 M END > 1,466 > CNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCCO)c1=N > 341.37 > -0.80 > 6 > 3 > 3 > 4 $$$$ Mrv2206 07082205062D 35 39 0 0 0 0 999 V2000 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 2 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 11 23 4 0 0 0 0 23 24 2 0 0 0 0 23 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 25 33 4 0 0 0 0 9 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 2 35 4 0 0 0 0 6 35 4 0 0 0 0 M END > 1,467 > Cc1cccn2c1nc1n(Cc3cccnc3)c(=N)c(cc1c2=O)C(=O)NCCN1CCOCC1 > 473.54 > 0.13 > 8 > 2 > 5 > 6 $$$$ Mrv2206 07082205062D 32 36 0 0 0 0 999 V2000 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 -4.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -4.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 -3.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 2 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 11 21 4 0 0 0 0 21 22 2 0 0 0 0 21 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 23 30 4 0 0 0 0 9 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 2 32 4 0 0 0 0 6 32 4 0 0 0 0 M END > 1,468 > CN1CCN(CC1)C(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CC2CCCO2)c1=N > 436.52 > 0.32 > 7 > 1 > 5 > 3 $$$$ Mrv2206 07082205062D 36 41 0 0 0 0 999 V2000 1.2580 3.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 3.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 4.5074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 5.9051 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 4.9490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 4.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 3.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 3.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 2.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 2.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 2.7346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 3.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 3.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6001 4.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2675 3.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1813 2.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4276 2.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 1.9277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 13 20 4 0 0 0 0 20 21 4 0 0 0 0 11 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 24 33 4 0 0 0 0 25 34 4 0 0 0 0 34 35 4 0 0 0 0 22 35 4 0 0 0 0 35 36 2 0 0 0 0 M END > 1,469 > O=C1NC(=S)NC(=O)C1=Cc1cn(nc1-c1cc2c(ccc3ccccc23)oc1=O)-c1ccccc1 > 492.51 > 5.03 > 4 > 2 > 6 > 3 $$$$ Mrv2206 07082205062D 34 37 0 0 0 0 999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 2 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 11 23 4 0 0 0 0 23 24 2 0 0 0 0 23 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 25 32 4 0 0 0 0 9 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 2 34 4 0 0 0 0 6 34 4 0 0 0 0 M END > 1,470 > CC(NC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCOCCO)c1=N)c1ccccc1 > 461.52 > 1.23 > 7 > 3 > 4 > 8 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 0.8974 -4.4120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -3.7445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -2.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -2.9599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 4 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 4 0 0 0 0 8 17 4 0 0 0 0 6 18 1 0 0 0 0 2 18 1 0 0 0 0 M END > 1,471 > N=C1NC(=O)C(S1)=Cc1ccc2ccccc2c1 > 254.31 > 2.85 > 2 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 20 21 0 0 0 0 999 V2000 1.4289 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 9.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.9411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 4.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 3.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 3.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 2.7666 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8671 2.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 2.8528 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7615 4.2187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 8.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 9.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 4 0 0 0 0 9 16 4 0 0 0 0 6 17 4 0 0 0 0 17 18 4 0 0 0 0 3 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 1,472 > COc1ccc(NCc2ccc(s2)[N+]([O-])=O)cc1OC > 294.33 > 2.87 > 5 > 1 > 2 > 6 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 1.4521 -2.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -3.7445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -4.4120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -2.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 4 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 4 0 0 0 0 9 18 4 0 0 0 0 M END > 1,473 > O=C1NC(=S)NC1=Cc1ccc2ccccc2c1 > 254.31 > 2.56 > 1 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 4 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 2 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 16 24 4 0 0 0 0 24 25 4 0 0 0 0 13 25 4 0 0 0 0 M CHG 1 16 1 M END > 1,474 > Brc1ccc(C=NNC(=O)c2cc[n+](Cc3ccccc3)cc2)cc1 > 395.28 > 0.30 > 2 > 1 > 3 > 5 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 M END > 1,475 > CC1CCN(CC1)c1ccc(N)cc1 > 190.29 > 2.39 > 2 > 1 > 2 > 1 $$$$ Mrv2206 07082205062D 17 18 0 0 0 0 999 V2000 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 M END > 1,476 > Nc1ccccc1NCCOc1ccccc1 > 228.29 > 2.26 > 3 > 2 > 2 > 5 $$$$ Mrv2206 07082205062D 17 18 0 0 0 0 999 V2000 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 4 17 4 0 0 0 0 12 17 4 0 0 0 0 M CHG 2 2 1 3 -1 M END > 1,477 > OCCSc1ccc([N+]([O-])=O)c2cccnc12 > 250.27 > 1.75 > 4 > 1 > 2 > 4 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 -0.7145 6.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 9.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 14 20 4 0 0 0 0 20 21 4 0 0 0 0 11 21 4 0 0 0 0 M END > 1,478 > O=C(Cc1ccccc1)Nc1ccc(cc1)N1CCCC1 > 280.37 > 3.56 > 2 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 20 21 0 0 0 0 999 V2000 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 2.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 1.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 6 19 4 0 0 0 0 19 20 4 0 0 0 0 3 20 4 0 0 0 0 M END > 1,479 > COc1ccc(NC(=S)NCCCn2ccnc2)cc1 > 290.39 > 1.80 > 2 > 2 > 2 > 6 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4694 -2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 -3.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6090 -4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 -4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 10 16 4 0 0 0 0 16 17 4 0 0 0 0 7 17 4 0 0 0 0 2 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > 1,480 > [O-][N+](=O)c1ccccc1C(=O)NC(=S)Nc1ccc(cc1)N1CCCC1 > 370.43 > 4.06 > 4 > 2 > 3 > 4 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 11 1 4 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 14 20 4 0 0 0 0 8 21 4 0 0 0 0 4 21 4 0 0 0 0 2 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 M CHG 1 4 1 M END > 1,481 > Brc1ccc(C=NNC(=O)c2ccc[n+](CC(=O)c3ccccc3)c2)cc1 > 423.29 > -0.20 > 3 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 19 20 0 0 0 0 999 V2000 4.2868 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 2.9812 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 1.5291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 1.5291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 8 7 1 4 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 7 17 4 0 0 0 0 3 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 1,482 > COc1cccc(C=C2SC(=S)C(N)C2=O)c1OC > 295.37 > 2.17 > 4 > 1 > 2 > 3 $$$$ Mrv2206 07082205062D 22 25 0 0 0 0 999 V2000 4.2544 0.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 1.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6744 0.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 1.6579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7064 3.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 4.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0495 4.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6626 4.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 3.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 5 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 4 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 M END > 1,483 > O=C1ON=C(C1=Cc1ccc2OCOc2c1)c1ccccc1 > 293.28 > 3.71 > 5 > 0 > 4 > 2 $$$$ Mrv2206 07082205062D 17 17 0 0 0 0 999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 8 7 1 4 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 14 4 0 0 0 0 14 15 4 0 0 0 0 4 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 1,484 > CCOc1ccc(C=C(C)[N+]([O-])=O)cc1OC > 237.25 > 2.25 > 4 > 0 > 1 > 5 $$$$ Mrv2206 07082205062D 15 16 0 0 0 0 999 V2000 4.7812 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 2.3479 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4957 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 1.9354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 4 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 1,485 > CC(=Cc1ccc2OCOc2c1)[N+]([O-])=O > 207.19 > 1.83 > 4 > 0 > 2 > 2 $$$$ Mrv2206 07082205062D 28 30 0 0 0 0 999 V2000 3.4656 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 0.5678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 -0.8843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -0.2169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -1.8953 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5174 -2.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -2.1503 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1743 -0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4443 1.3326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 1.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 2.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 3.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 2.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 3.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5098 4.0927 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 2.9276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3447 4.1538 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 2.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 1.6297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 4 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 22 27 4 0 0 0 0 27 28 4 0 0 0 0 19 28 4 0 0 0 0 M CHG 2 12 1 14 -1 M END > 1,486 > [O-][N+](=O)c1ccc(Sc2ccc(cn2)C(F)(F)F)c(C=C2SC(=S)NC2=O)c1 > 443.43 > 5.12 > 4 > 1 > 3 > 5 $$$$ Mrv2206 07082205062D 33 38 0 0 0 0 999 V2000 -2.3328 -2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 -3.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 -2.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 -1.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 -1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 -2.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 -2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 -3.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -4.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 -3.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -4.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 -3.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 -2.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 -2.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 -2.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -1.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -2.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -4.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -5.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -4.8799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 -5.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -6.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 -6.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -7.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 -7.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 -6.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 -7.6219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 -6.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -6.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -5.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6306 -4.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 7 16 4 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 1,487 > COc1cccc2c1cc1N(C3OC(CO)C(O)C(O)C3O)C(=O)c3cc4OCOc4c2c13 > 455.42 > -0.01 > 9 > 4 > 6 > 3 $$$$ Mrv2206 07082205062D 38 42 0 0 0 0 999 V2000 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -3.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 -2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -1.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 11 18 4 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 14 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 30 38 1 0 0 0 0 M END > 1,494 > COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(C)=O > 527.53 > 1.36 > 11 > 5 > 5 > 4 $$$$ Mrv2206 07082205062D 43 48 0 0 0 0 999 V2000 -3.5530 -5.1178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -5.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -6.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -7.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -7.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 -8.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -8.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -7.7324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -7.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -6.8072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -6.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -6.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -5.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.8826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -5.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -4.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -7.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -8.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -8.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 -8.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 -7.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 -7.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 -6.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 2 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 31 33 4 0 0 0 0 33 34 4 0 0 0 0 27 34 4 0 0 0 0 24 34 4 0 0 0 0 23 35 1 0 0 0 0 18 35 1 0 0 0 0 35 36 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 9 39 1 0 0 0 0 39 40 1 0 0 0 0 5 41 4 0 0 0 0 41 42 2 0 0 0 0 41 43 4 0 0 0 0 2 43 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 30 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 43 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,495 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(O)(=O)OC2C(CO)OC(C2O)n2cnc3c2nc(N)[nH]c3=O)C(O)C1O > 628.45 > -4.72 > 16 > 9 > 6 > 8 $$$$ Mrv2206 07082205062D 45 51 0 0 0 0 999 V2000 -1.7959 1.4210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 0.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 0.0620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 -0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 -1.8249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 -2.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 0.1271 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 0.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1326 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -0.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7120 -0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4966 -0.9999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4966 -1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 -2.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8944 -2.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9382 -3.1839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1536 -3.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9821 -4.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5405 -2.8868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7120 -2.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -2.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -2.8645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1326 -1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 -2.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 -2.9519 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 -3.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 -3.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -2.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 -1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -2.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 -0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 -0.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 0.3591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 2 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 24 31 4 0 0 0 0 21 31 4 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 18 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 11 41 1 0 0 0 0 41 42 1 0 0 0 0 9 42 1 0 0 0 0 5 43 4 0 0 0 0 43 44 2 0 0 0 0 43 45 4 0 0 0 0 2 45 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 27 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 45 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,496 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC2OP(O)(=O)OCC3OC(C(O)C3OP(O)(=O)OCC2O1)n1cnc2c1nc(N)[nH]c2=O > 674.42 > -3.19 > 15 > 7 > 7 > 2 $$$$ Mrv2206 07082205062D 46 52 0 0 0 0 999 V2000 -1.6835 -3.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -3.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -4.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -4.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -3.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -2.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -1.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 0.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 0.9119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 1.6768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 1.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 1.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -0.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -0.8242 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 -0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -1.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -1.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -2.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 2.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 4.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 4.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 3.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 3.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 2.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -4.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -5.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -4.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 2 0 0 0 0 35 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 1 0 0 0 0 38 40 4 0 0 0 0 40 41 4 0 0 0 0 34 41 4 0 0 0 0 31 41 4 0 0 0 0 30 42 1 0 0 0 0 18 42 1 0 0 0 0 42 43 1 0 0 0 0 5 44 4 0 0 0 0 44 45 2 0 0 0 0 44 46 4 0 0 0 0 2 46 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 37 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 46 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,497 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC2COP(S)(=O)OC3C(COP(O)(=O)OC2C1O)OC(C3O)n1cnc2c1nc(N)[nH]c2=O > 706.48 > -3.17 > 15 > 8 > 7 > 2 $$$$ Mrv2206 07082205062D 45 51 0 0 0 0 999 V2000 3.7060 13.3407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 13.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 12.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 12.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 13.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 12.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 12.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 11.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 10.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 10.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 9.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 9.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 9.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 8.3744 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 8.8823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 7.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 7.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 6.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 6.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 6.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 7.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 8.2076 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 7.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 8.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 9.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 9.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 10.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 10.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 5.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 5.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 4.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 3.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 2.5174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 6.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 6.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 13.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 14.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 13.9220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 31 35 4 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 30 41 1 0 0 0 0 18 41 1 0 0 0 0 41 42 1 0 0 0 0 5 43 4 0 0 0 0 43 44 2 0 0 0 0 43 45 4 0 0 0 0 2 45 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 45 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,498 > NC1NC=Nc2c1ncn2C1OC2COP(O)(=O)OC3C(COP(O)(=O)OC2C1O)OC(C3O)n1cnc2c1nc(N)[nH]c2=O > 676.43 > -4.79 > 16 > 8 > 7 > 2 $$$$ Mrv2206 07082205062D 60 66 0 0 0 0 999 V2000 2.0511 -5.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -5.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -5.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 -6.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 -6.1764 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 -6.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 -6.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -5.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 -5.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -6.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 -6.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -7.5494 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -7.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -8.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -8.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -8.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 -9.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 -9.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -10.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -10.9222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -11.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -12.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 -12.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 -12.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 -13.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 -12.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 -11.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0193 -10.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 -10.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 -11.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 -9.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 -9.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 -8.7556 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -4.9712 -8.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8443 -8.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2732 -9.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 -8.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8607 -9.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9877 -9.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -8.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 -8.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 -7.3826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 -7.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 -6.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 -6.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 -6.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -5.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -5.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -4.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -4.0099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 -3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -2.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -2.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -1.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -2.9299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -4.1674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -4.1674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 2 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 23 30 4 0 0 0 0 20 30 4 0 0 0 0 19 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 31 40 1 0 0 0 0 17 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 10 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 9 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 2 0 0 0 0 54 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 1 0 0 0 0 57 59 4 0 0 0 0 59 60 4 0 0 0 0 53 60 4 0 0 0 0 50 60 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 26 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 56 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,499 > CC(C)(C)[Si](C)(C)OC1C2OP(O)(=O)OCC3OC(C(O[Si](C)(C)C(C)(C)C)C3OP(O)(=O)OCC2OC1n1cnc2c1nc(N)[nH]c2=O)n1cnc2c1nc(N)[nH]c2=O > 918.94 > 0.66 > 16 > 6 > 7 > 8 $$$$ Mrv2206 07082205062D 53 58 0 0 0 0 999 V2000 -1.9931 -0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 -1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -2.2556 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -2.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 -4.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -4.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -5.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -5.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 -5.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 -5.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 -5.5372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 -6.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 -6.2046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 -5.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 -4.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7080 -5.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 -4.1602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 -3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 -2.9227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5646 -4.1602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5646 -4.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 -3.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 -4.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -4.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 -4.4410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -4.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 -5.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -3.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 2 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 23 30 4 0 0 0 0 20 30 4 0 0 0 0 19 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 33 1 0 0 0 0 33 34 1 0 0 0 0 10 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 35 41 1 0 0 0 0 41 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 2 0 0 0 0 47 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 1 0 0 0 0 50 52 4 0 0 0 0 52 53 4 0 0 0 0 46 53 4 0 0 0 0 43 53 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 26 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 49 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,500 > CC(C)(C)[Si](C)(C)OC1C(OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CP(O)(O)=O)OC1n1cnc2c1nc(N)[nH]c2=O > 806.70 > -3.83 > 18 > 9 > 6 > 12 $$$$ Mrv2206 07082205062D 44 49 0 0 0 0 999 V2000 2.6062 -3.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.8826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -5.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -4.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -5.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -6.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -6.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -7.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -8.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 -8.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -9.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 -10.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -10.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -10.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -11.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 -10.4499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 -9.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 -9.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -9.0909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 -9.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -7.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -7.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -6.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -6.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 2 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 17 24 4 0 0 0 0 14 24 4 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 3 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 2 0 0 0 0 38 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 1 0 0 0 0 41 43 4 0 0 0 0 43 44 4 0 0 0 0 37 44 4 0 0 0 0 34 44 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 20 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 40 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,501 > COC1C(OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CO)OC1n1cnc2c1nc(N)[nH]c2=O > 642.48 > -4.17 > 16 > 8 > 6 > 9 $$$$ Mrv2206 07082205062D 47 52 0 0 0 0 999 V2000 2.6062 -3.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.8826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -5.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -4.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -5.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -6.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -6.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -7.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -8.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 -8.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -9.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 -10.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -10.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -10.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -11.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 -10.4499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 -9.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 -9.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -9.0909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 -9.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -7.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -7.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -6.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -6.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -2.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -4.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -3.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 2 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 17 24 4 0 0 0 0 14 24 4 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 3 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 2 0 0 0 0 41 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 1 0 0 0 0 44 46 4 0 0 0 0 46 47 4 0 0 0 0 40 47 4 0 0 0 0 37 47 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 20 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 43 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,502 > COC1C(OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CP(O)(O)=O)OC1n1cnc2c1nc(N)[nH]c2=O > 706.46 > -5.40 > 18 > 9 > 6 > 10 $$$$ Mrv2206 07082205062D 43 48 0 0 0 0 999 V2000 -3.5530 -5.1178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -5.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -6.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -7.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -7.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 -8.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -8.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -7.7324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -7.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -6.8072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -6.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -6.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -5.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.8826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -5.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -4.3306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -7.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -8.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -8.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 -8.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 -7.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 -7.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 -6.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 2 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 31 33 4 0 0 0 0 33 34 4 0 0 0 0 27 34 4 0 0 0 0 24 34 4 0 0 0 0 23 35 1 0 0 0 0 18 35 1 0 0 0 0 35 36 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 9 39 1 0 0 0 0 39 40 1 0 0 0 0 5 41 4 0 0 0 0 41 42 2 0 0 0 0 41 43 4 0 0 0 0 2 43 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 30 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 43 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,503 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(S)(=O)OC2C(CO)OC(C2O)n2cnc3c2nc(N)[nH]c3=O)C(O)C1O > 644.51 > -3.96 > 15 > 9 > 6 > 8 $$$$ Mrv2206 07082205062D 46 51 0 0 0 0 999 V2000 -3.5530 -5.1178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -5.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -6.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -7.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -7.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 -8.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -8.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -7.7324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -7.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -6.8072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -6.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -6.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -5.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.8826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -5.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -4.3306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -2.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -4.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -3.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -7.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -8.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -8.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 -8.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 -7.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 -7.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 -6.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 2 0 0 0 0 31 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 34 36 4 0 0 0 0 36 37 4 0 0 0 0 30 37 4 0 0 0 0 27 37 4 0 0 0 0 26 38 1 0 0 0 0 18 38 1 0 0 0 0 38 39 1 0 0 0 0 11 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 0 0 0 0 5 44 4 0 0 0 0 44 45 2 0 0 0 0 44 46 4 0 0 0 0 2 46 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 33 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 46 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,504 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(S)(=O)OC2C(CP(O)(O)=O)OC(C2O)n2cnc3c2nc(N)[nH]c3=O)C(O)C1O > 708.49 > -5.01 > 17 > 10 > 6 > 9 $$$$ Mrv2206 07082205062D 42 47 0 0 0 0 999 V2000 -5.2520 -7.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -8.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -7.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -8.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 -9.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -9.6516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 -9.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -8.3459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 -7.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -6.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -6.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -4.3528 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 -6.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -6.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -7.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 -9.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 -10.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -8.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 2 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 24 31 4 0 0 0 0 21 31 4 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 18 34 1 0 0 0 0 34 35 1 0 0 0 0 11 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 9 39 1 0 0 0 0 5 40 4 0 0 0 0 40 41 2 0 0 0 0 40 42 4 0 0 0 0 2 42 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 27 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 42 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,505 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC(OP(S)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CO)O1 > 628.51 > -3.16 > 14 > 8 > 6 > 8 $$$$ Mrv2206 07082205062D 45 50 0 0 0 0 999 V2000 -5.2520 -7.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -8.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -7.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -8.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 -9.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -9.6516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 -9.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -8.3459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 -7.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -6.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -6.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -4.3528 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 -6.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -6.8875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 -7.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 -6.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 -7.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -7.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 -9.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 -10.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -8.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 2 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 24 31 4 0 0 0 0 21 31 4 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 18 34 1 0 0 0 0 34 35 1 0 0 0 0 11 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 36 42 1 0 0 0 0 9 42 1 0 0 0 0 5 43 4 0 0 0 0 43 44 2 0 0 0 0 43 45 4 0 0 0 0 2 45 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 27 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 45 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,506 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC(OP(S)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CP(O)(O)=O)O1 > 692.49 > -4.19 > 16 > 9 > 6 > 9 $$$$ Mrv2206 07082205062D 50 55 0 0 0 0 999 V2000 4.0351 -2.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 -3.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -3.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 -3.5319 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -3.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 -4.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.8826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -4.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -5.4957 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -5.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 -6.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -6.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -7.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -7.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 -7.9486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 -8.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -9.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 -8.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -8.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4631 -9.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -8.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 -7.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0573 -6.8939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -7.3355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -7.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 -6.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 -6.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -6.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -5.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 2 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 23 30 4 0 0 0 0 20 30 4 0 0 0 0 19 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 33 1 0 0 0 0 33 34 1 0 0 0 0 10 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 9 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 2 0 0 0 0 44 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 1 0 0 0 0 47 49 4 0 0 0 0 49 50 4 0 0 0 0 43 50 4 0 0 0 0 40 50 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 26 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 46 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,507 > CC(C)(C)[Si](C)(C)OC1C(OP(S)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CO)OC1n1cnc2c1nc(N)[nH]c2=O > 758.78 > -1.97 > 15 > 8 > 6 > 11 $$$$ Mrv2206 07082205062D 53 58 0 0 0 0 999 V2000 -1.9931 -0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 -1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -2.2556 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -2.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 -4.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -4.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -5.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -5.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 -5.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 -5.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 -5.5372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 -6.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 -6.2046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 -5.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 -4.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7080 -5.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 -4.1602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 -3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 -2.9227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5646 -4.1602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5646 -4.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 -3.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 -4.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -4.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 -4.4410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -4.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 -5.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -3.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 2 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 23 30 4 0 0 0 0 20 30 4 0 0 0 0 19 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 33 1 0 0 0 0 33 34 1 0 0 0 0 10 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 35 41 1 0 0 0 0 41 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 2 0 0 0 0 47 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 1 0 0 0 0 50 52 4 0 0 0 0 52 53 4 0 0 0 0 46 53 4 0 0 0 0 43 53 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 26 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 49 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,508 > CC(C)(C)[Si](C)(C)OC1C(OP(S)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CP(O)(O)=O)OC1n1cnc2c1nc(N)[nH]c2=O > 822.76 > -2.70 > 17 > 9 > 6 > 12 $$$$ Mrv2206 07082205062D 44 49 0 0 0 0 999 V2000 2.6062 -3.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.8826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -5.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -4.3306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -5.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -6.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -6.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -7.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -8.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 -8.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -9.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 -10.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -10.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -10.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -11.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 -10.4499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 -9.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 -9.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -9.0909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 -9.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -7.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -7.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -6.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -6.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 2 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 17 24 4 0 0 0 0 14 24 4 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 3 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 2 0 0 0 0 38 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 1 0 0 0 0 41 43 4 0 0 0 0 43 44 4 0 0 0 0 37 44 4 0 0 0 0 34 44 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 20 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 40 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,509 > COC1C(OP(S)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CO)OC1n1cnc2c1nc(N)[nH]c2=O > 658.54 > -3.41 > 15 > 8 > 6 > 9 $$$$ Mrv2206 07082205062D 47 52 0 0 0 0 999 V2000 2.6062 -3.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.8826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -5.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -4.3306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -5.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -6.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -6.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -7.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -8.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 -8.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -9.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 -10.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -10.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -10.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -11.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 -10.4499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 -9.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 -9.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -9.0909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 -9.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -7.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -7.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -6.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -6.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -2.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -4.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -3.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 2 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 17 24 4 0 0 0 0 14 24 4 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 3 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 2 0 0 0 0 41 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 1 0 0 0 0 44 46 4 0 0 0 0 46 47 4 0 0 0 0 40 47 4 0 0 0 0 37 47 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 20 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 43 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,510 > COC1C(OP(S)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CP(O)(O)=O)OC1n1cnc2c1nc(N)[nH]c2=O > 722.52 > -4.39 > 17 > 9 > 6 > 10 $$$$ Mrv2206 07082205062D 46 51 0 0 0 0 999 V2000 -3.5530 -5.1178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -5.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -6.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -7.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -7.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 -8.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -8.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -7.7324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -7.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -6.8072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -6.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -6.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -5.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.8826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -5.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -4.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -2.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -4.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -3.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -7.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -8.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -8.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 -8.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 -7.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 -7.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 -6.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 2 0 0 0 0 31 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 34 36 4 0 0 0 0 36 37 4 0 0 0 0 30 37 4 0 0 0 0 27 37 4 0 0 0 0 26 38 1 0 0 0 0 18 38 1 0 0 0 0 38 39 1 0 0 0 0 11 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 0 0 0 0 5 44 4 0 0 0 0 44 45 2 0 0 0 0 44 46 4 0 0 0 0 2 46 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 33 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 46 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,511 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(O)(=O)OC2C(CP(O)(O)=O)OC(C2O)n2cnc3c2nc(N)[nH]c3=O)C(O)C1O > 692.43 > -5.85 > 18 > 10 > 6 > 9 $$$$ Mrv2206 07082205062D 42 47 0 0 0 0 999 V2000 -5.2520 -7.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -8.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -7.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -8.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 -9.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -9.6516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 -9.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -8.3459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 -7.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -6.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -6.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 -6.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -6.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -7.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 -9.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 -10.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -8.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 2 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 24 31 4 0 0 0 0 21 31 4 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 18 34 1 0 0 0 0 34 35 1 0 0 0 0 11 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 9 39 1 0 0 0 0 5 40 4 0 0 0 0 40 41 2 0 0 0 0 40 42 4 0 0 0 0 2 42 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 27 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 42 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,512 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC(OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CO)O1 > 612.45 > -3.92 > 15 > 8 > 6 > 8 $$$$ Mrv2206 07082205062D 45 50 0 0 0 0 999 V2000 -5.2520 -7.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -8.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -7.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -8.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 -9.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -9.6516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 -9.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -8.3459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 -7.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -6.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -6.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 -6.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -6.8875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 -7.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 -6.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 -7.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -7.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 -9.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 -10.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -8.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 2 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 24 31 4 0 0 0 0 21 31 4 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 18 34 1 0 0 0 0 34 35 1 0 0 0 0 11 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 36 42 1 0 0 0 0 9 42 1 0 0 0 0 5 43 4 0 0 0 0 43 44 2 0 0 0 0 43 45 4 0 0 0 0 2 45 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 27 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 45 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,513 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC(OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CP(O)(O)=O)O1 > 676.43 > -5.20 > 17 > 9 > 6 > 9 $$$$ Mrv2206 07082205062D 40 45 0 0 0 0 999 V2000 -0.2625 -6.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -7.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 -7.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -8.3459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 -9.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -9.6516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 -9.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 -9.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 -10.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -8.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -8.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 -7.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -7.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -8.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -6.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -6.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 2 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 8 15 4 0 0 0 0 5 15 4 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 2 0 0 0 0 31 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 34 36 4 0 0 0 0 36 37 4 0 0 0 0 30 37 4 0 0 0 0 27 37 4 0 0 0 0 26 38 1 0 0 0 0 38 39 1 0 0 0 0 24 39 1 0 0 0 0 39 40 1 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 11 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 33 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,514 > CC1OC(CC1OP(O)(=O)OCC1OC(CC1O)n1cnc2c1nc(N)[nH]c2=O)n1cnc2c1nc(N)[nH]c2=O > 580.46 > -2.06 > 13 > 6 > 6 > 7 $$$$ Mrv2206 07082205062D 44 49 0 0 0 0 999 V2000 -6.3776 0.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6632 -0.5427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6632 -1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 -1.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2061 -2.5871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3856 -2.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0501 -1.9197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 -1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -0.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 -1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 -2.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -3.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -4.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -2.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.8826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -5.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -5.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -4.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 -2.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0921 -1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 -1.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0921 -0.5427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 2 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 26 33 4 0 0 0 0 23 33 4 0 0 0 0 22 34 1 0 0 0 0 34 35 1 0 0 0 0 20 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 13 41 1 0 0 0 0 9 41 1 0 0 0 0 5 42 4 0 0 0 0 42 43 2 0 0 0 0 42 44 4 0 0 0 0 2 44 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 29 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 44 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,515 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC(O)C(COP(O)(=O)OC2CC(OC2CP(O)(O)=O)n2cnc3c2nc(N)[nH]c3=O)O1 > 660.43 > -4.43 > 16 > 8 > 6 > 9 $$$$ Mrv2206 07082205062D 50 55 0 0 0 0 999 V2000 4.0351 -2.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 -3.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -3.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 -3.5319 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -3.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 -4.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.8826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -4.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -5.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -5.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 -6.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -6.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -7.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -7.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 -7.9486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 -8.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -9.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 -8.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -8.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4631 -9.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -8.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 -7.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0573 -6.8939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -7.3355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -7.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 -6.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 -6.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -6.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -5.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 2 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 23 30 4 0 0 0 0 20 30 4 0 0 0 0 19 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 33 1 0 0 0 0 33 34 1 0 0 0 0 10 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 9 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 2 0 0 0 0 44 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 1 0 0 0 0 47 49 4 0 0 0 0 49 50 4 0 0 0 0 43 50 4 0 0 0 0 40 50 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 26 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 46 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,516 > CC(C)(C)[Si](C)(C)OC1C(OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CO)OC1n1cnc2c1nc(N)[nH]c2=O > 742.72 > -3.02 > 16 > 8 > 6 > 11 $$$$ Mrv2206 07082205062D 28 32 0 0 0 0 999 V2000 8.2305 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8289 1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0040 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6024 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 0.1193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3324 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9823 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8072 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2087 -0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0337 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4352 -1.3848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 2.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 9 28 1 0 0 0 0 M CHG 1 13 1 M END > 1,517 > COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OCCCN > 379.44 > -2.02 > 5 > 1 > 5 > 5 $$$$ Mrv2206 07082205062D 28 32 0 0 0 0 999 V2000 6.9483 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 0.1193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0502 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9265 -0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1530 -1.3848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 2.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 8 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 M CHG 1 9 1 M END > 1,519 > COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OCCCN > 379.44 > -2.02 > 5 > 1 > 5 > 5 $$$$ Mrv2206 07082205062D 31 35 0 0 0 0 999 V2000 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -3.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -4.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 8 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 25 31 1 0 0 0 0 M CHG 1 9 1 M END > 1,520 > COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OCCCCCCN > 421.52 > -0.61 > 5 > 1 > 5 > 8 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 6.3854 -0.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -0.6789 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4149 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -1.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8453 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 -1.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 1.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 8 26 1 0 0 0 0 17 26 1 0 0 0 0 M CHG 1 9 1 M END > 1,522 > COC1CC2CC[n+]3cc4c(OC)c(OC)ccc4cc3C2CC1OC > 358.46 > -2.10 > 4 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 29 33 0 0 0 0 999 V2000 5.0884 -4.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 -4.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -3.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 -3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -3.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -2.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -2.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -1.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 0.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 0.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 -0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 -1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 -3.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6202 -4.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -2.5921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -3.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 -3.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 -3.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 4 0 0 0 0 16 17 4 0 0 0 0 8 17 4 0 0 0 0 17 18 4 0 0 0 0 5 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 3 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 6 29 1 0 0 0 0 M END > 1,523 > COc1cc2c3CC4CCCN4Cc3c3cc(OC)c(OC)cc3c2cc1OC > 393.48 > 3.77 > 5 > 0 > 5 > 4 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 0.7954 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 2.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 2.7866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 10 14 4 0 0 0 0 7 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 4 0 0 0 0 23 24 4 0 0 0 0 15 24 4 0 0 0 0 24 25 4 0 0 0 0 5 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 3 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 14 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,524 > COc1cc2cc(C(=O)c3ccc[nH]3)c3cc(OC)c(OC)cc3c2cc1OC > 391.42 > 3.78 > 5 > 1 > 4 > 6 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 0.7954 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2303 1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0149 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0149 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2303 0.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 7 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 4 0 0 0 0 22 23 4 0 0 0 0 14 23 4 0 0 0 0 23 24 4 0 0 0 0 5 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 3 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 13 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,525 > COc1cc2cc(Cc3ccc[nH]3)c3cc(OC)c(OC)cc3c2cc1OC > 377.44 > 4.26 > 4 > 1 > 4 > 6 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 0.7954 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 4 0 0 0 0 19 20 4 0 0 0 0 11 20 4 0 0 0 0 20 21 4 0 0 0 0 5 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 3 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 1,526 > COc1cc2cc(C(O)=O)c3cc(OC)c(OC)cc3c2cc1OC > 342.35 > 2.98 > 6 > 1 > 3 > 5 $$$$ Mrv2206 07082205062D 27 31 0 0 0 0 999 V2000 5.6202 -4.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 -3.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -3.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 -3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -3.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -2.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -2.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -1.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 0.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 0.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 -0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 -1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -2.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -3.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 -3.3680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 -3.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 4 0 0 0 0 17 18 4 0 0 0 0 9 18 4 0 0 0 0 18 19 4 0 0 0 0 6 19 4 0 0 0 0 19 20 4 0 0 0 0 3 20 4 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 7 27 1 0 0 0 0 M END > 1,527 > COc1ccc2c3CN4CCCC4Cc3c3cc(OC)c(OC)cc3c2c1 > 363.46 > 3.93 > 4 > 0 > 5 > 3 $$$$ Mrv2206 07082205062D 28 32 0 0 1 0 999 V2000 3.1508 -2.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 -1.8674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3340 -1.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -2.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -2.6434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -3.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -2.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 -1.7721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 -0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 0.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2751 -3.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -3.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 -4.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 -5.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 -5.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -5.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -6.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -4.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 2 0 0 0 0 21 28 1 0 0 0 0 M END > 1,528 > COc1ccc2c3CN4CCC[C@@H]4Cc3c3cc(OC)c(OC)cc3c2c1 > 363.46 > 3.93 > 4 > 0 > 5 > 3 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 5 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END > 1,529 > COc1cc2cc(C(O)=O)c3cc(OC)c(OC)cc3c2cc1OC > 342.35 > 2.98 > 6 > 1 > 3 > 5 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -2.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -1.0635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 5 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 M END > 1,530 > COc1cc2cc(C(=O)c3ccc[nH]3)c3cc(OC)c(OC)cc3c2cc1OC > 391.42 > 3.78 > 5 > 1 > 4 > 6 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 -2.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 -3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -3.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 21 28 2 0 0 0 0 5 28 1 0 0 0 0 M END > 1,531 > COc1cc2cc(Cc3ccc[nH]3)c3cc(OC)c(OC)cc3c2cc1OC > 377.44 > 4.26 > 4 > 1 > 4 > 6 $$$$ Mrv2206 07082205062D 27 31 0 0 0 0 999 V2000 5.6202 -4.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 -3.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -3.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 -3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -3.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -2.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -2.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -1.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 0.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 0.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 -0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 -1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -2.5921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -3.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 -3.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 -3.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 4 0 0 0 0 17 18 4 0 0 0 0 9 18 4 0 0 0 0 18 19 4 0 0 0 0 6 19 4 0 0 0 0 19 20 4 0 0 0 0 3 20 4 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 7 27 1 0 0 0 0 M END > 1,532 > COc1ccc2c3CC4CCCN4Cc3c3cc(OC)c(OC)cc3c2c1 > 363.46 > 3.93 > 4 > 0 > 5 > 3 $$$$ Mrv2206 07082205062D 27 31 0 0 0 0 999 V2000 -3.3335 -1.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 -1.0201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 0.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 2.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 3.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 2.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 3.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 3.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 18 27 1 0 0 0 0 M END > 1,533 > COc1ccc2c3CN4CCCC4Cc3c3cc(OC)c(OC)cc3c2c1 > 363.46 > 3.93 > 4 > 0 > 5 > 3 $$$$ Mrv2206 07082205062D 27 31 0 0 0 0 999 V2000 -3.3335 -1.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -0.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 0.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 2.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 3.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 2.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 3.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 3.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 18 27 1 0 0 0 0 M END > 1,534 > COc1ccc2c3CC4CCCN4Cc3c3cc(OC)c(OC)cc3c2c1 > 363.46 > 3.93 > 4 > 0 > 5 > 3 $$$$ Mrv2206 07082205062D 29 33 0 0 0 0 999 V2000 6.3706 -0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 -0.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9024 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 3.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6252 3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 5.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 5.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 4.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 5.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 4.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 1.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 2.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 2.1038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 2.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 M END > 1,535 > COc1cc2c3CC4CCCN4Cc3c3cc(OC)c(OC)cc3c2cc1OC > 393.48 > 3.77 > 5 > 0 > 5 > 4 $$$$ Mrv2206 07082205062D 45 52 0 0 1 0 999 V2000 -1.1191 -3.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 -3.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 -2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 -1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2838 -1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 -0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -0.7151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1536 -1.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3721 -1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -2.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -2.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1572 -2.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -2.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 -2.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 -3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0742 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7210 -1.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0188 -2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0512 -3.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 -4.2094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5709 -4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -4.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 -5.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 -4.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 -4.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -3.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -2.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 -3.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 -5.0222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0357 -5.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 -5.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0300 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8404 -3.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5304 -3.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4593 -2.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7119 -2.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8132 -1.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6232 -1.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0225 -1.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 -0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 6 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 2 0 0 0 0 24 32 1 0 0 0 0 22 33 1 1 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 21 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 20 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 43 1 0 0 0 0 18 44 1 0 0 0 0 44 45 2 0 0 0 0 8 45 1 0 0 0 0 13 45 1 0 0 0 0 M END > 1,537 > COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34 > 606.72 > 6.42 > 6 > 0 > 8 > 2 $$$$ Mrv2206 07082205062D 45 52 0 0 0 0 999 V2000 -1.3683 1.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 0.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 0.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 -0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 -0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 1.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 2.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 1.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 3.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 2.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 1.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 1.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3163 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1461 0.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 -0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -1.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 -2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 -2.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3503 -1.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1753 -1.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5812 -2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 -3.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 -2.3841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 -2.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3859 -0.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1892 -0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6161 -0.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 2.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 3.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 3.0674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 3.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 27 37 1 0 0 0 0 37 38 1 0 0 0 0 6 38 1 0 0 0 0 22 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 21 41 1 0 0 0 0 19 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 17 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > 1,539 > COc1ccc2CC3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc6CCN(C)C(Cc7ccc(Oc1c2)cc7)c56)cc34 > 606.72 > 6.42 > 6 > 0 > 8 > 2 $$$$ Mrv2206 07082205062D 45 51 0 0 0 0 999 V2000 -0.5286 2.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 -0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 -0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 1.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 1.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 2.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 -0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -1.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 -2.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 -3.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 -0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1271 -0.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 0.7408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 -2.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -2.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -3.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -4.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 -4.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 -5.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 -4.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 -2.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 -2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 -2.6511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 -2.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 -3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -4.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 4 0 0 0 0 24 25 4 0 0 0 0 18 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 17 28 1 0 0 0 0 28 29 1 0 0 0 0 20 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 1 0 0 0 0 32 34 4 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 31 39 4 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 6 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 38 45 1 0 0 0 0 M END > 1,540 > COc1ccc2CC3N(C)CCc4cc(OC)c(O)c(Oc5cc6C(Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34 > 608.74 > 6.09 > 6 > 1 > 7 > 3 $$$$ Mrv2206 07082205062D 45 51 0 0 1 0 999 V2000 10.9657 1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1424 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7773 2.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9364 2.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3860 1.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6006 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2697 2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4528 2.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 1.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 2.6686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7906 2.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 3.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 3.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 4.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 5.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 6.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 6.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 4.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9362 5.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6162 5.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4837 5.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1470 5.3459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4674 4.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0427 3.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8866 3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2559 3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6083 3.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9390 5.6404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5608 5.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1188 6.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 7.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7117 6.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 7.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 7.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 7.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 7.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 6.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 6.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 4.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 3.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 6 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 3 29 1 0 0 0 0 27 30 2 0 0 0 0 4 30 1 0 0 0 0 25 31 1 6 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 24 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 2 0 0 0 0 23 40 1 0 0 0 0 40 41 1 0 0 0 0 21 42 1 0 0 0 0 42 43 2 0 0 0 0 11 43 1 0 0 0 0 16 43 1 0 0 0 0 9 44 1 0 0 0 0 44 45 2 0 0 0 0 6 45 1 0 0 0 0 M END > 1,541 > COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(O)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34 > 608.74 > 6.09 > 6 > 1 > 7 > 3 $$$$ Mrv2206 07082205062D 46 52 0 0 1 0 999 V2000 10.9657 1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1424 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7773 2.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9364 2.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3860 1.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6006 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2697 2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4528 2.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 1.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 2.6686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7906 2.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 3.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 3.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 4.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 5.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 6.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 6.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 4.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9362 5.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6162 5.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4837 5.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1470 5.3459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4674 4.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0427 3.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8866 3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2559 3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6083 3.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9390 5.6404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5608 5.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1188 6.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 7.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7117 6.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 7.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 7.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 7.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 7.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 6.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 6.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 5.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 4.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 3.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 6 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 3 29 1 0 0 0 0 27 30 2 0 0 0 0 4 30 1 0 0 0 0 25 31 1 1 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 24 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 2 0 0 0 0 23 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 21 43 1 0 0 0 0 43 44 2 0 0 0 0 11 44 1 0 0 0 0 16 44 1 0 0 0 0 9 45 1 0 0 0 0 45 46 2 0 0 0 0 6 46 1 0 0 0 0 M END > 1,543 > COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34 > 622.76 > 6.48 > 6 > 0 > 7 > 4 $$$$ Mrv2206 07082205062D 46 52 0 0 0 0 999 V2000 -0.5286 2.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 -0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 -0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 1.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 1.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 2.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 -0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -1.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 -2.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 -3.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -3.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 -0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1271 -0.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 0.7408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 -2.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -2.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -3.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -3.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -4.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 -4.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 -5.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 -4.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 -2.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 -2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 -2.6511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 -2.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 -3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -4.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 4 0 0 0 0 24 25 4 0 0 0 0 18 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 17 28 1 0 0 0 0 28 29 1 0 0 0 0 20 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 4 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 31 40 4 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 6 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 39 46 1 0 0 0 0 M END > 1,545 > COc1ccc2CC3N(C)CCc4cc(OC)c(OC)c(Oc5cc6C(Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34 > 622.76 > 6.48 > 6 > 0 > 7 > 4 $$$$ Mrv2206 07082205062D 39 42 0 0 0 0 999 V2000 -2.6664 -4.2355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -4.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -5.6645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -7.0934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -7.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -6.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 -4.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 -5.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -7.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -7.2649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6518 -8.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3662 -8.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3662 -9.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 -9.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 -10.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3662 -10.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6518 -10.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6518 -9.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -8.4210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -7.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -7.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 17 21 4 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 29 37 4 0 0 0 0 37 38 4 0 0 0 0 27 38 4 0 0 0 0 38 39 4 0 0 0 0 24 39 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 37 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,546 > NCCCN(CC(N)=O)C(=O)CN(CCCn1ccnc1)C(=O)c1ccc2nc(Nc3ccccc3)[nH]c2c1 > 531.62 > -0.60 > 7 > 4 > 4 > 14 $$$$ Mrv2206 07082205062D 39 42 0 0 0 0 999 V2000 -0.4022 -3.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -3.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -3.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 -3.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -2.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -0.2468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -1.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -0.5586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -1.4941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 0.6887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 1.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 1.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 -0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1294 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6695 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4943 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7341 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5136 0.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6695 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4491 2.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6050 2.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9813 3.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2018 3.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0459 2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0574 1.1864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 29 37 4 0 0 0 0 37 38 4 0 0 0 0 27 38 4 0 0 0 0 38 39 4 0 0 0 0 24 39 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 37 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,547 > CN1CCCC1CCN(CC(=O)N(CCCN)CC(N)=O)C(=O)c1ccc2nc(Nc3ccccc3)[nH]c2c1 > 534.66 > -0.09 > 7 > 4 > 4 > 13 $$$$ Mrv2206 07082205062D 39 42 0 0 0 0 999 V2000 -2.6664 -4.2355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -4.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -5.6645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -7.0934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -7.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -6.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 -4.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 -5.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -7.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -7.2649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6518 -8.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3662 -8.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3662 -9.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 -9.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 -10.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3662 -10.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6518 -10.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6518 -9.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -8.4210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -7.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -7.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 29 37 1 0 0 0 0 37 38 1 0 0 0 0 27 38 1 0 0 0 0 38 39 2 0 0 0 0 24 39 1 0 0 0 0 M END > 1,548 > NCCCN(CC(N)=O)C(=O)CN(CCCn1ccnc1)C(=O)c1ccc2nc(Nc3ccccc3)[nH]c2c1 > 531.62 > -0.60 > 7 > 4 > 4 > 14 $$$$ Mrv2206 07082205062D 39 42 0 0 0 0 999 V2000 -0.4022 -3.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -3.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -3.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 -3.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -2.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -0.2468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -1.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -0.5586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -1.4941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 0.6887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 1.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 1.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 -0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1294 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6695 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4943 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7341 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5136 0.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6695 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4491 2.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6050 2.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9813 3.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2018 3.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0459 2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0574 1.1864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 29 37 1 0 0 0 0 37 38 1 0 0 0 0 27 38 1 0 0 0 0 38 39 2 0 0 0 0 24 39 1 0 0 0 0 M END > 1,552 > CN1CCCC1CCN(CC(=O)N(CCCN)CC(N)=O)C(=O)c1ccc2nc(Nc3ccccc3)[nH]c2c1 > 534.66 > -0.09 > 7 > 4 > 4 > 13 $$$$ Mrv2206 07082205062D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0885 -2.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2637 -2.9529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7659 -3.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9864 -3.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0023 -2.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -2.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0618 -1.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5217 -0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -0.0935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6018 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1419 -0.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8719 -1.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 -0.4053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4922 -1.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3023 -0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8424 -1.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6525 -1.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2221 0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6820 0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8719 0.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 1.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2516 0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5217 1.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4415 0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1714 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 -0.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 0.0783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 1.1378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 3.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 3.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 3.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 1.3397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 10 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 28 39 1 0 0 0 0 39 40 2 0 0 0 0 25 40 1 0 0 0 0 M END > 1,556 > C.CN1CCCC1CCN(CC(=O)N(CCCN)CC(N)=O)C(=O)c1ccc2nc(Nc3ccccc3)[nH]c2c1 > 550.71 > -0.09 > 7 > 4 > 4 > 13 $$$$ Mrv2206 07082205062D 55 62 0 0 0 0 999 V2000 3.5693 7.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 6.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 6.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 6.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 6.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7890 5.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6011 5.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8814 6.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1329 5.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8526 4.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3844 3.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 3.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6360 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4481 2.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3557 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5435 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -1.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -2.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -1.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 1.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0117 2.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2920 2.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7602 3.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0405 4.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 4.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6966 4.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1647 5.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3526 5.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 4.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 5.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 5.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 33 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 26 42 1 0 0 0 0 31 42 1 0 0 0 0 42 43 1 0 0 0 0 23 44 1 0 0 0 0 18 44 1 0 0 0 0 16 45 1 0 0 0 0 45 46 1 0 0 0 0 12 46 1 0 0 0 0 46 47 1 0 0 0 0 10 48 1 0 0 0 0 48 49 1 0 0 0 0 6 49 1 0 0 0 0 49 50 1 0 0 0 0 4 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 2 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > 1,557 > CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C > 780.95 > 2.37 > 13 > 6 > 8 > 7 $$$$ Mrv2206 07082205062D 22 26 0 0 0 0 999 V2000 2.5859 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 0.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 2.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 2.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 0.5923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 1.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 2.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 2.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 3.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 3.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 3.7977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 4.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 2.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 7 22 1 0 0 0 0 15 22 1 0 0 0 0 10 22 1 0 0 0 0 M END > 1,558 > COc1ccc2CC3C4C=CC(O)C5Oc1c2C45CCN3C > 299.37 > 1.34 > 4 > 1 > 5 > 1 $$$$ Mrv2206 07082205062D 41 46 0 0 0 0 999 V2000 -1.4128 0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -0.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 -2.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -2.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2751 -0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 -0.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -1.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -0.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 -0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7474 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7742 1.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3987 -0.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 -2.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 -2.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 -2.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -3.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 -2.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -3.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 -1.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -2.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 -1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5976 -1.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 17 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 13 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 10 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 6 35 1 0 0 0 0 4 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 2 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > 1,559 > CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O > 584.66 > -2.78 > 11 > 8 > 6 > 4 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 2.2221 -3.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -3.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -2.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 -1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -2.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 -0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 -0.9711 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2728 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 -0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 -1.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2433 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -2.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 -2.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 14 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 12 25 4 0 0 0 0 5 25 1 0 0 0 0 M CHG 1 12 1 M END > 1,560 > COc1cc-2c(CC[n+]3cc4c(OC)c(OC)ccc4cc-23)cc1O > 338.38 > -1.37 > 4 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 2.6048 1.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -1.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -0.6789 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7946 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 -1.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 1.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 2.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 10 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 2 0 0 0 0 4 26 1 0 0 0 0 M CHG 1 8 1 M END > 1,561 > COc1cc-2c(CC[n+]3cc4c(OC)c(OC)ccc4cc-23)cc1O > 338.38 > -1.37 > 4 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 26 30 0 0 0 0 999 V2000 8.5443 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9539 1.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1596 1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5692 2.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 2.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 0.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9559 0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5463 0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3405 0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 1.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 0.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 1.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 2.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0076 1.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 2.4521 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7999 3.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 2.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 5 26 1 0 0 0 0 M CHG 1 24 1 M END > 1,562 > COc1cc2c[n+](C)c3c(ccc4cc5OCOc5cc34)c2cc1OC > 348.38 > -0.88 > 4 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 26 30 0 0 0 0 999 V2000 -0.7499 -3.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -2.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 -3.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 -2.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -2.3708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9945 -1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 -3.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -3.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 -2.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 -3.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 -3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 -4.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -4.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0154 -4.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 -4.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 -3.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 -4.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -3.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 -4.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -3.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1188 -3.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4840 -2.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 9 18 4 0 0 0 0 18 19 4 0 0 0 0 5 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 3 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 12 26 1 0 0 0 0 M CHG 1 7 1 M END > 1,563 > COc1cc2c[n+](C)c3c(ccc4cc5OCOc5cc34)c2cc1OC > 348.38 > -0.88 > 4 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 2.6048 -0.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -1.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8453 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 2.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 1.5039 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7946 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 1.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 2 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 1 16 1 M END > 1,564 > COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC > 352.41 > -1.22 > 4 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 -0.4614 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 -2.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -1.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -3.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 -3.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -4.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -5.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -4.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 -4.3914 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7792 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 4 0 0 0 0 13 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 11 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 5 26 1 0 0 0 0 M CHG 1 24 1 M END > 1,565 > COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC > 352.41 > -1.22 > 4 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 41 44 0 0 1 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 10 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 8 28 1 0 0 0 0 28 29 2 0 0 0 0 3 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 2 0 0 0 0 30 41 1 0 0 0 0 M END > 1,566 > COc1cc(OC)c2C[C@@H](OC3OC(CO)C(O)C(O)C3NC(C)=O)C(Oc2c1)c1cc(OC)c(OC)c(OC)c1 > 579.60 > 0.16 > 12 > 4 > 4 > 10 $$$$ Mrv2206 07082205062D 38 41 0 0 1 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 8 25 1 0 0 0 0 25 26 2 0 0 0 0 3 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 2 0 0 0 0 27 38 1 0 0 0 0 M END > 1,568 > COc1cc(OC)c2C[C@@H](OC3OC(CO)C(O)C(O)C3N)C(Oc2c1)c1cc(OC)c(OC)c(OC)c1 > 537.56 > 0.34 > 12 > 4 > 4 > 9 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 3 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 4 0 0 0 0 13 24 4 0 0 0 0 12 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 8 27 1 0 0 0 0 M END > 1,569 > COc1cc(OC)c2CC(O)C(Oc2c1)c1cc(OC)c(OC)c(OC)c1 > 376.40 > 2.22 > 7 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 22 24 0 0 1 0 999 V2000 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 14 22 1 0 0 0 0 M END > 1,570 > O[C@@H]1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1 > 306.27 > 1.49 > 7 > 6 > 3 > 1 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 2 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 11 19 4 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 6 22 1 0 0 0 0 M END > 1,571 > OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1 > 306.27 > 1.49 > 7 > 6 > 3 > 1 $$$$ Mrv2206 07082205062D 27 29 0 0 1 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 12 16 1 1 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 16 27 1 0 0 0 0 M END > 1,572 > COc1cc(OC)c2C[C@@H](O)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 > 376.40 > 2.22 > 7 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 37 40 0 0 1 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 1 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 23 22 1 0 0 0 0 23 6 1 0 0 0 0 23 24 1 1 0 0 0 25 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 29 30 1 6 0 0 0 30 31 1 0 0 0 0 32 29 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 27 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > 1,573 > CN[C@@H]1C(O)C2O[C@@H](O[C@H]3[C@H](N)C[C@H](N)C(O)C3O)[C@@H](N)C[C@H]2O[C@H]1OC1O[C@@H](CO)[C@H](N)[C@@H](O)C1O > 539.58 > -6.51 > 16 > 11 > 4 > 6 $$$$ Mrv2206 07082205062D 48 54 0 0 0 0 999 V2000 0.6222 -6.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -5.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 -5.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -6.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 -6.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -7.5494 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -7.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -8.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -8.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -8.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 -9.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 -9.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -10.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -10.9222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -11.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -12.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 -12.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 -12.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 -13.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 -12.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 -11.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0193 -10.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 -10.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 -11.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 -9.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 -9.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 -8.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -8.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 -8.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 -7.3826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 -7.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 -6.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 -6.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 -6.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -5.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -5.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -4.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -4.0099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 -3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -2.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -2.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -1.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -2.9299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -4.1674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -4.1674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 2 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 17 24 4 0 0 0 0 14 24 4 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 4 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 3 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 2 0 0 0 0 42 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 1 0 0 0 0 45 47 4 0 0 0 0 47 48 4 0 0 0 0 41 48 4 0 0 0 0 38 48 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 20 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 44 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,574 > COC1C2OP(O)(=O)OCC3OC(C(OC)C3OP(O)(=O)OCC2OC1n1cnc2c1nc(N)[nH]c2=O)n1cnc2c1nc(N)[nH]c2=O > 718.47 > -2.89 > 16 > 6 > 7 > 4 $$$$ Mrv2206 07082205062D 46 52 0 0 0 0 999 V2000 -1.6835 -3.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -3.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -4.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -4.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -3.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -2.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -1.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 0.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 0.9119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 1.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 1.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -0.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -0.8242 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 -0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -1.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -1.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -2.8577 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 2.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 4.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 4.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 3.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 3.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 2.9453 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -4.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -5.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -4.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 2 0 0 0 0 35 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 1 0 0 0 0 38 40 4 0 0 0 0 40 41 4 0 0 0 0 34 41 4 0 0 0 0 31 41 4 0 0 0 0 30 42 1 0 0 0 0 18 42 1 0 0 0 0 42 43 1 0 0 0 0 5 44 4 0 0 0 0 44 45 2 0 0 0 0 44 46 4 0 0 0 0 2 46 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 37 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 46 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,575 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC2COP(O)(=O)OC3C(COP(O)(=O)OC2C1F)OC(C3F)n1cnc2c1nc(N)[nH]c2=O > 694.40 > -2.40 > 14 > 6 > 7 > 2 $$$$ Mrv2206 07082205062D 46 52 0 0 0 0 999 V2000 0.2097 -1.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -1.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -1.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 -0.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 0.6978 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 0.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 1.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 1.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 2.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 2.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 2.7853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 3.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 2.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 1.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 0.8646 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 1.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 4.2373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 4.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 5.5722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 5.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 4.0798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0193 4.0798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 5.3173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 5.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 6.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -2.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 -3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -4.0099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -2.5174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -2.5174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -3.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 5 24 1 0 0 0 0 15 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 34 35 2 0 0 0 0 3 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 39 45 1 0 0 0 0 45 46 2 0 0 0 0 M END > 1,576 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC2OP(O)(=O)OCC3OC(CC3OP(O)(=O)OCC2O1)n1cnc2c1nc(N)[nH]c2=O > 658.42 > -2.38 > 14 > 6 > 7 > 2 $$$$ Mrv2206 07082205062D 55 59 0 0 0 0 999 V2000 0.7145 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -1.8889 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 -0.7738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 -0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 -0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 -0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 -2.3290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 -2.3893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 7.7840 -1.8889 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3941 -0.7738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0930 -0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7259 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6286 -0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0305 -0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0670 -1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6809 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8565 -2.3290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4704 -3.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6459 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2076 -2.3893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 25 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 23 37 1 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 42 55 1 0 0 0 0 M CHG 1 26 1 M RAD 2 7 2 20 2 M END > 1,577 > CN1CCN[Pt](Cl)(CCNc2ccc3cc4ccc(NCC[Pt]5(Cl)[N](C)(C)CCN(C)CCN(C)CC[N]5(C)C)cc4[nH+]c3c2)NCCN(C)CC1 > 1,128.10 > 0 > 0 > 5 > 8 $$$$ Mrv2206 07082205062D 42 47 0 0 0 0 999 V2000 4.0145 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -6.0177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -2.4454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 36 41 1 0 0 0 0 41 42 2 0 0 0 0 33 42 1 0 0 0 0 M END > 1,578 > CCCNc1ccc2c(c1)c(CCCCCCc1nc3ccccc3c3ccc(NCCC)cc13)nc1ccccc21 > 554.78 > 9.03 > 4 > 2 > 6 > 13 $$$$ Mrv2206 07082205062D 50 56 0 0 0 0 999 V2000 -3.4105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -4.5888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -6.7322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 3.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 3.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 41 47 1 0 0 0 0 47 48 2 0 0 0 0 36 49 1 0 0 0 0 49 50 2 0 0 0 0 33 50 1 0 0 0 0 M END > 1,580 > CCCNc1ccc2c(c1)c(CCCCCCc1nc3ccccc3c3ccc(NCCCn4ccc(=O)[nH]c4=O)cc13)nc1ccccc21 > 664.85 > 7.41 > 6 > 3 > 7 > 15 $$$$ Mrv2206 07082205062D 39 45 0 0 0 0 999 V2000 9.7963 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0997 -1.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9158 -1.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5070 -2.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3205 -2.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0802 -2.3057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7386 -2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6373 -3.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2957 -4.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0554 -3.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1568 -2.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4984 -2.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8776 -3.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4414 -3.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7025 -3.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3344 -4.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5183 -4.7557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2149 -5.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3988 -5.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0953 -6.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 -6.5318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7665 -5.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0700 -5.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5573 -4.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7412 -4.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4377 -5.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9504 -6.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 -3.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5319 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0192 -2.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2031 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8997 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 -4.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3480 -3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 -3.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6768 -3.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0165 -5.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7763 -4.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 2 0 0 0 0 24 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 1 37 1 0 0 0 0 16 38 1 0 0 0 0 38 39 2 0 0 0 0 13 39 1 0 0 0 0 M END > 1,582 > C1CCCc2nc3ccccc3c3ccc(NCCCNc4ccc5c(c4)c(CC1)nc1ccccc51)cc23 > 510.69 > 7.16 > 4 > 2 > 7 > 0 $$$$ Mrv2206 07082205062D 50 57 0 0 0 0 999 V2000 12.8726 3.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1479 3.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4441 3.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7194 3.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6986 2.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4025 2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3817 1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1271 2.4567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0943 2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7492 1.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2589 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5912 0.2230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7254 -0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5412 -0.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8428 -1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3287 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5129 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2112 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9987 -2.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3004 -3.4171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1162 -3.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4179 -4.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2337 -4.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7479 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4462 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6304 -2.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3032 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5705 -3.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7665 -3.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 -3.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1481 -3.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4354 -3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8484 -2.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5084 -3.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6874 -3.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3474 -4.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 -4.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -3.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2065 -2.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5465 -2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4055 -0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2265 -0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7074 -1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3674 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3330 0.3809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7029 1.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2447 1.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9241 2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 16 26 4 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 35 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 33 46 4 0 0 0 0 41 46 4 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 5 50 1 0 0 0 0 M END > 1,583 > O=c1ccn2CCCNc3ccc4c(c3)c(CCCCCCc3nc5ccccc5c5ccc(NCCCn1c2=O)cc35)nc1ccccc41 > 662.84 > 6.64 > 6 > 2 > 8 > 0 $$$$ Mrv2206 07082205062D 50 56 0 0 0 0 999 V2000 8.6329 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2204 -5.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -5.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -5.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -5.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -6.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -6.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -7.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -8.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -9.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -10.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -10.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -10.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -10.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -9.3474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -8.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -7.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 -7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -7.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 -8.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -9.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2204 -9.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 -10.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2204 -10.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 -11.4908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 -11.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8704 -12.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6954 -12.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1079 -12.9197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9329 -12.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3454 -13.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9329 -14.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3454 -15.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1079 -14.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6954 -13.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8704 -13.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -10.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 -10.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -7.2039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -6.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -6.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -5.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -5.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 2 0 0 0 0 37 39 4 0 0 0 0 39 40 4 0 0 0 0 34 40 4 0 0 0 0 40 41 2 0 0 0 0 29 42 4 0 0 0 0 42 43 4 0 0 0 0 18 43 4 0 0 0 0 26 43 4 0 0 0 0 11 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 45 50 4 0 0 0 0 8 50 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 39 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,584 > CCCNc1ccc2c(c1)c(CCCCCCc1nc3ccccc3c3ccc(NCCCn4ccc(=O)[nH]c4=O)cc13)nc1ccccc21 > 664.85 > 7.41 > 6 > 3 > 7 > 15 $$$$ Mrv2206 07082205062D 52 59 0 0 0 0 999 V2000 4.0145 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -8.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -7.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -3.8743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 3.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 3.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 41 47 1 0 0 0 0 47 48 2 0 0 0 0 36 49 1 0 0 0 0 49 50 2 0 0 0 0 33 50 1 0 0 0 0 23 51 1 0 0 0 0 51 52 2 0 0 0 0 20 52 1 0 0 0 0 M END > 1,585 > CCCNc1ccc2c(c1)c(Cc1ccc(Cc3nc4ccccc4c4ccc(NCCCn5ccc(=O)[nH]c5=O)cc34)cc1)nc1ccccc21 > 684.84 > 7.28 > 6 > 3 > 8 > 12 $$$$ Mrv2206 07082205062D 50 57 0 0 0 0 999 V2000 16.2656 0.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3142 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0518 -0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1005 -1.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4116 -2.2471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6946 -3.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6569 -4.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4154 -4.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9854 -5.5455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3938 -6.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7138 -6.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7107 -6.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6461 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5846 -4.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3292 -5.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1601 -5.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4801 -5.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3960 -6.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5252 -6.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9692 -6.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9046 -5.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5447 -6.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2892 -6.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2549 -6.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5253 -6.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9143 -5.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4603 -4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1920 -4.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1261 -3.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 -2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4555 -2.6784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9198 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1954 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6597 -0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8485 -0.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5729 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1086 -2.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0066 -1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5423 -1.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3535 -1.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6290 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5408 -0.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3574 -0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1775 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9497 -0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6254 -1.0539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6740 -1.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9852 -2.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0933 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2821 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 38 39 2 0 0 0 0 30 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 2 46 1 0 0 0 0 46 47 1 0 0 0 0 5 47 1 0 0 0 0 47 48 2 0 0 0 0 41 49 1 0 0 0 0 49 50 2 0 0 0 0 38 50 1 0 0 0 0 M END > 1,587 > O=c1ccn2CCCNc3ccc4c(c3)c(CCCCCCc3nc5ccccc5c5ccc(NCCCn1c2=O)cc35)nc1ccccc41 > 662.84 > 6.64 > 6 > 2 > 8 > 0 $$$$ Mrv2206 07082205062D 46 48 0 0 0 0 999 V2000 5.0782 -5.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -5.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 -5.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -5.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 -4.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 -4.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -5.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -6.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 -7.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4718 -7.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -7.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 -8.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -7.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 -7.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1236 -7.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -8.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 -6.7468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 -6.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 -6.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -6.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 -5.3131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -4.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 -5.4475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 -4.1483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5287 -4.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 -3.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 -3.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -3.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 -3.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -3.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -3.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 -3.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5313 -3.4633 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2458 -3.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 -6.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -6.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -7.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -8.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 -7.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6497 -7.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 -6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 -6.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 6 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 2 0 0 0 0 4 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 3 45 1 0 0 0 0 45 46 1 0 0 0 0 M CHG 1 37 1 M END > 1,594 > CNC1C(O)C(O)C(CO)OC1OC1C(OC2C(O)C(O)C(NC(N)=N)C(O)C2NC(N)=N)OC(C)C1(O)CNCCCN=[N+]=N > 666.71 > -6.97 > 21 > 16 > 3 > 14 $$$$ Mrv2206 07082205062D 44 47 0 0 0 0 999 V2000 -1.3222 1.5884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 -1.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 -2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 -4.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 -5.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 -5.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 -5.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0858 -5.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -4.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 -6.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4147 -7.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -6.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -7.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -6.0783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 0.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 0.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 7 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 5 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 1 2 1 M END > 1,595 > NCC1OC(OC2C(CN=[N+]=N)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 641.65 > -7.49 > 20 > 13 > 4 > 10 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -5.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -4.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -4.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 -4.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -3.9697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 -5.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2227 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -6.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -7.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -8.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5281 -7.3931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -9.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -8.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 8 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 6 33 1 0 0 0 0 33 34 1 0 0 0 0 M CHG 1 2 1 M END > 1,596 > NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CCN=[N+]=N)C(O)C2O)C(N)C(O)C1O > 494.52 > -5.55 > 15 > 10 > 3 > 8 $$$$ Mrv2206 07082205062D 43 44 0 0 0 0 999 V2000 -0.8335 -4.3509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -3.9384 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5954 -3.5259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -2.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -2.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -0.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 -1.4634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 1.4241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 2.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 2.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 2.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 1.4241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 3.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 3.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 3.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 4.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 3.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 3.8991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -1.0509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -2.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -2.7009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -2.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -3.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 22 35 1 0 0 0 0 9 35 1 0 0 0 0 35 36 1 0 0 0 0 7 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 5 41 1 0 0 0 0 41 42 1 0 0 0 0 M CHG 1 2 1 M END > 1,597 > O.NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2N)C(O)C1OC1OC(CN=[N+]=N)C(O)C(N)C1O > 628.66 > -7.87 > 18 > 13 > 3 > 11 $$$$ Mrv2206 07082205062D 39 42 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 24 36 1 0 0 0 0 36 37 1 0 0 0 0 20 37 1 0 0 0 0 37 38 1 0 0 0 0 3 38 1 0 0 0 0 38 39 1 0 0 0 0 M CHG 1 11 1 M END > 1,598 > CNC1C(O)C2OC(OC3C(N)CC(N)C(O)C3O)C(O)CC2OC1OC1OC(CN=[N+]=N)C(N)C(O)C1O > 566.59 > -5.58 > 17 > 11 > 4 > 7 $$$$ Mrv2206 07082205062D 44 47 0 0 0 0 999 V2000 -4.1801 4.0634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 3.6509 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7512 3.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -2.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 -0.8888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -2.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -4.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -4.5710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 24 37 1 0 0 0 0 19 37 1 0 0 0 0 37 38 1 0 0 0 0 7 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 5 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 1 2 1 M END > 1,599 > NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN=[N+]=N)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 641.65 > -7.49 > 20 > 13 > 4 > 10 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 -2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 -4.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 -5.3493 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7677 -6.1029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -3.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 -1.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 3 33 1 0 0 0 0 33 34 1 0 0 0 0 M CHG 1 23 1 M END > 1,600 > NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CCN=[N+]=N)C(O)C2O)C(N)C(O)C1O > 494.52 > -5.55 > 15 > 10 > 3 > 8 $$$$ Mrv2206 07082205062D 43 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 1.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 2.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 0.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 1.6893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0729 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7874 1.6893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0729 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7874 0.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5019 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5019 1.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2163 1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2163 2.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9308 2.9268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9308 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6453 1.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9308 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6453 0.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2163 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2163 -0.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 -0.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 0.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 -1.1982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 -2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 -2.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 -3.2607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 -3.6732 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9295 -4.0857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -2.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -3.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 -2.4357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 -0.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 10 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 2 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 31 42 1 0 0 0 0 42 43 1 0 0 0 0 M CHG 1 36 1 M END > 1,610 > O.NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2N)C(O)C1OC1OC(CN=[N+]=N)C(O)C(N)C1O > 628.66 > -7.87 > 18 > 13 > 3 > 11 $$$$ Mrv2206 07082205062D 39 42 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 2 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 27 38 1 0 0 0 0 38 39 1 0 0 0 0 M CHG 1 32 1 M END > 1,615 > CNC1C(O)C2OC(OC3C(N)CC(N)C(O)C3O)C(O)CC2OC1OC1OC(CN=[N+]=N)C(N)C(O)C1O > 566.59 > -5.58 > 17 > 11 > 4 > 7 $$$$ Mrv2206 07082205062D 44 47 0 0 0 0 999 V2000 5.6091 -0.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -0.2933 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6393 0.2587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -4.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -6.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -5.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -3.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -3.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -5.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -5.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 -3.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 -3.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -2.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 7 37 1 0 0 0 0 37 38 1 0 0 0 0 5 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 3 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 1 11 1 M END > 1,620 > NCC1OC(OC2C(CN=[N+]=N)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 641.65 > -7.49 > 20 > 13 > 4 > 10 $$$$ Mrv2206 07082205062D 46 48 0 0 0 0 999 V2000 -1.2108 -2.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 -2.6791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 -2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -1.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 -0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 -0.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 -0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 -0.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 -1.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 -2.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 -3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 -3.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0285 -4.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 -5.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 -6.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 -5.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 -6.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 -7.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 -7.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 -8.0349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7454 -8.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 -8.1992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 -9.3464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9753 -6.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7324 -7.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8804 -5.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5428 -5.4121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2999 -5.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3947 -6.5593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9622 -5.2479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -4.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 -4.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 -4.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -3.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 -2.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5555 -3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 -3.5464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 -3.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 -3.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -3.5464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -3.1339 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4458 -2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 17 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 15 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 14 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 2 0 0 0 0 M CHG 1 45 1 M END > 1,625 > CNC1C(O)C(O)C(CO)OC1OC1C(OC2C(O)C(O)C(NC(N)=N)C(O)C2NC(N)=N)OC(C)C1(O)CNCCCN=[N+]=N > 666.71 > -6.97 > 21 > 16 > 3 > 14 $$$$ Mrv2206 07082205062D 44 47 0 0 0 0 999 V2000 4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 -11.2477 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2653 -12.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 2 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 24 35 1 0 0 0 0 35 36 1 0 0 0 0 12 37 1 0 0 0 0 7 37 1 0 0 0 0 37 38 1 0 0 0 0 5 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 3 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 1 29 1 M END > 1,630 > NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN=[N+]=N)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 641.65 > -7.49 > 20 > 13 > 4 > 10 $$$$ Mrv2206 07082205062D 44 47 0 0 0 0 999 V2000 5.6091 -0.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -0.2933 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6393 0.2587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -4.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -6.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -5.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -3.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -3.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -5.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -5.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 -3.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 -3.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -2.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 7 37 1 0 0 0 0 37 38 1 0 0 0 0 5 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 3 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 1 11 1 M END > 1,634 > NCC1OC(OC2C(CN=[N+]=N)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3O)C2O)C(N)C(O)C1O > 642.64 > -7.38 > 20 > 13 > 4 > 10 $$$$ Mrv2206 07082205062D 41 45 0 0 1 0 999 V2000 2.2539 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3309 -3.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 -4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -5.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 -4.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 2 1 6 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 1 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 18 31 1 0 0 0 0 31 32 2 0 0 0 0 14 32 1 0 0 0 0 32 33 1 0 0 0 0 11 34 1 1 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 7 37 1 0 0 0 0 38 37 1 0 0 0 0 38 39 1 6 0 0 0 40 38 1 0 0 0 0 40 5 1 0 0 0 0 40 41 1 6 0 0 0 M CHG 1 2 1 M END > 1,660 > COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@@H]5C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O > 528.53 > 1.36 > 10 > 5 > 5 > 4 $$$$ Mrv2206 07082205062D 37 40 0 0 0 0 999 V2000 -1.0015 -4.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 -5.0356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -3.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 -3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -3.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -3.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 -4.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 -2.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -2.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6252 -1.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 -2.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -3.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 -2.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 -3.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 -3.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 -4.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 -3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -4.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -4.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 -3.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -4.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 -1.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 -2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 -1.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 -1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 -0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0459 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9178 -0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -0.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -1.0905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 13 25 1 0 0 0 0 7 25 1 0 0 0 0 25 26 1 0 0 0 0 27 9 1 4 0 0 0 5 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 28 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > 1,666 > CC1C(O)CCC2(C)C1CCC1(C)C2C(O)CC2C(C(CC12C)OC(C)=O)=C(CCC=C(C)C)C(O)=O > 516.72 > 4.42 > 5 > 3 > 4 > 6 $$$$ Mrv2206 07082205062D 34 36 0 0 1 0 999 V2000 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1850 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 6 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 17 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 15 1 0 0 0 0 25 26 1 1 0 0 0 13 27 1 0 0 0 0 7 27 1 0 0 0 0 27 28 1 0 0 0 0 29 5 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 32 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 6 0 0 0 M END > 1,668 > CN[C@H]1OC(O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]3N)C2O)[C@H](O)C[C@@]1(C)O > 496.56 > -4.97 > 14 > 10 > 3 > 6 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 12 11 1 4 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 11 20 4 0 0 0 0 20 21 4 0 0 0 0 8 21 4 0 0 0 0 6 22 4 0 0 0 0 22 23 4 0 0 0 0 3 23 4 0 0 0 0 1 24 1 4 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 M END > 1,669 > C(c1ccc(cc1)N=Cc1ccccn1)c1ccc(cc1)N=Cc1ccccn1 > 376.46 > 6.73 > 4 > 0 > 4 > 6 $$$$ Mrv2206 07082205062D 32 37 0 0 0 0 999 V2000 6.9700 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 2.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 2.9266 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8237 2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 -1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -1.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 0.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 3.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 11 19 2 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 3 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 22 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 9 32 1 0 0 0 0 M CHG 1 9 1 M END > 1,670 > COc1ccc2c(Cc3ccccc3)c3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 426.49 > 0.81 > 4 > 0 > 6 > 4 $$$$ Mrv2206 07082205062D 33 38 0 0 0 0 999 V2000 6.9700 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 2.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 2.9266 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8237 2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -1.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 -2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -2.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 0.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 3.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 11 20 2 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 3 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 23 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 9 33 1 0 0 0 0 M CHG 1 9 1 M END > 1,671 > COc1ccc2c(CCc3ccccc3)c3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 440.52 > 1.25 > 4 > 0 > 6 > 5 $$$$ Mrv2206 07082205062D 34 39 0 0 0 0 999 V2000 6.9700 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 2.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 2.9266 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8237 2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -1.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 -2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -2.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 0.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 3.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 11 21 2 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 10 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 2 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 9 34 1 0 0 0 0 M CHG 1 9 1 M END > 1,672 > COc1ccc2c(CCCc3ccccc3)c3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 454.55 > 1.70 > 4 > 0 > 6 > 6 $$$$ Mrv2206 07082205062D 35 40 0 0 0 0 999 V2000 6.9700 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 2.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 2.9266 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8237 2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -1.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 -2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 -3.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 -2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -2.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 0.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 3.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 11 22 2 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 10 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 9 35 1 0 0 0 0 M CHG 1 9 1 M END > 1,673 > COc1ccc2c(CCCCc3ccccc3)c3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 468.57 > 2.14 > 4 > 0 > 6 > 7 $$$$ Mrv2206 07082205062D 36 41 0 0 0 0 999 V2000 6.9700 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 2.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 2.9266 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8237 2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 -0.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 -0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 -1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0822 -0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 -0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 0.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 3.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 11 23 2 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 3 25 1 0 0 0 0 10 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 9 36 1 0 0 0 0 M CHG 1 9 1 M END > 1,674 > COc1ccc2c(CCCCCc3ccccc3)c3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 482.60 > 2.59 > 4 > 0 > 6 > 8 $$$$ Mrv2206 07082205062D 37 42 0 0 0 0 999 V2000 6.9700 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 2.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 2.9266 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8237 2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -1.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 -2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 -3.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 -4.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 -4.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 -4.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -4.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 0.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 3.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 11 24 2 0 0 0 0 7 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 3 26 1 0 0 0 0 10 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 9 37 1 0 0 0 0 M CHG 1 9 1 M END > 1,675 > COc1ccc2c(CCCCCCc3ccccc3)c3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 496.63 > 3.03 > 4 > 0 > 6 > 9 $$$$ Mrv2206 07082205062D 32 37 0 0 0 0 999 V2000 6.9700 2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 2.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 3.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 4.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 4.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 2.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 0.1193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0502 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 2.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 7 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 6 18 4 0 0 0 0 18 19 4 0 0 0 0 3 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 15 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 26 32 1 0 0 0 0 M CHG 1 16 1 M END > 1,676 > COc1ccc2c(Cc3ccccc3)c3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 426.49 > 0.81 > 4 > 0 > 6 > 4 $$$$ Mrv2206 07082205062D 33 38 0 0 0 0 999 V2000 6.9483 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 2.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 3.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 3.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 3.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 4.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 4.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 3.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 0.1193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0502 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 2.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 7 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 6 19 4 0 0 0 0 19 20 4 0 0 0 0 3 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 16 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 M CHG 1 17 1 M END > 1,677 > COc1ccc2c(CCc3ccccc3)c3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 440.52 > 1.25 > 4 > 0 > 6 > 5 $$$$ Mrv2206 07082205062D 34 39 0 0 0 0 999 V2000 6.9483 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 2.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 3.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 4.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 5.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 5.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 5.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 5.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 4.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 0.1193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0502 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 2.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 7 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 6 20 4 0 0 0 0 20 21 4 0 0 0 0 3 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 17 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 M CHG 1 18 1 M END > 1,678 > COc1ccc2c(CCCc3ccccc3)c3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 454.55 > 1.70 > 4 > 0 > 6 > 6 $$$$ Mrv2206 07082205062D 35 40 0 0 0 0 999 V2000 6.9483 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 2.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 3.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 3.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 3.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 4.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 5.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 5.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 4.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 0.1193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0502 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 2.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 7 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 6 21 4 0 0 0 0 21 22 4 0 0 0 0 3 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 18 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 M CHG 1 19 1 M END > 1,679 > COc1ccc2c(CCCCc3ccccc3)c3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 468.57 > 2.14 > 4 > 0 > 6 > 7 $$$$ Mrv2206 07082205062D 36 41 0 0 0 0 999 V2000 6.9483 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 2.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 3.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 4.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 5.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 5.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 6.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 7.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 7.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 6.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 5.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 0.1193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0502 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 2.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 7 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 6 22 4 0 0 0 0 22 23 4 0 0 0 0 3 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 19 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 M CHG 1 20 1 M END > 1,680 > COc1ccc2c(CCCCCc3ccccc3)c3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 482.60 > 2.59 > 4 > 0 > 6 > 8 $$$$ Mrv2206 07082205062D 37 42 0 0 0 0 999 V2000 6.9483 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 2.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 3.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 3.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 3.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 4.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 4.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 5.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6372 5.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 5.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 5.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 0.1193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0502 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 2.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 7 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 6 23 4 0 0 0 0 23 24 4 0 0 0 0 3 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 29 34 4 0 0 0 0 20 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 31 37 1 0 0 0 0 M CHG 1 21 1 M END > 1,681 > COc1ccc2c(CCCCCCc3ccccc3)c3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 496.63 > 3.03 > 4 > 0 > 6 > 9 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 7 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 5 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 3 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 1,682 > COc1cc2nc(nc(N)c2cc1OC)N1CCNCC1 > 289.34 > 1.13 > 7 > 2 > 3 > 3 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,684 > Nc1nc2N=CCc2c(=O)[nH]1 > 150.14 > -1.06 > 4 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 -1.2827 0.0737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 1.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 2.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 2.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 3.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 3.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 3.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 4.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 4.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 5.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 6.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 5.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 6.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 6.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 5.7230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 6.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 5.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9986 6.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 5.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 6.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 4.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 6.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 7.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 7.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 4.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 4.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 13 26 4 0 0 0 0 26 27 4 0 0 0 0 10 27 4 0 0 0 0 7 28 4 0 0 0 0 4 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 2 0 0 0 0 29 31 4 0 0 0 0 2 31 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 31 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,685 > Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)c2c(=O)[nH]1 > 427.42 > 0.43 > 8 > 6 > 3 > 9 $$$$ Mrv2206 07082205062D 17 18 0 0 0 0 999 V2000 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 2 0 0 0 0 14 16 4 0 0 0 0 9 16 4 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 13 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,686 > CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1 > 241.25 > -2.32 > 7 > 6 > 2 > 2 $$$$ Mrv2206 07082205062D 79 88 0 0 0 0 999 V2000 6.5652 -3.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -3.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 -3.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 -1.7230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 1.0335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -0.1225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8159 -0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6409 -0.6205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.0534 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8784 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3634 -2.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1480 -1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8154 -2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7292 -3.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3966 -3.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1503 -3.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3104 -4.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9778 -4.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5567 -4.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8893 -4.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1356 -4.5444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9755 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3081 -2.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5544 -3.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4682 -4.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7145 -4.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6282 -5.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8746 -5.5511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0470 -3.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2934 -4.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1333 -3.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4658 -2.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8869 -2.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9732 -1.9336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1480 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8154 -0.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3634 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1084 0.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6604 0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4674 0.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0195 1.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8264 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3785 1.6133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7645 1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3165 2.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9575 2.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7026 2.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4055 1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5985 1.6864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 42 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 52 61 1 0 0 0 0 61 62 1 0 0 0 0 40 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 38 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 69 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 67 76 1 0 0 0 0 76 77 1 0 0 0 0 29 78 1 0 0 0 0 78 79 2 0 0 0 0 26 79 1 0 0 0 0 M END > 1,687 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(OCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)cc1 > 1,123.34 > -1.79 > 23 > 14 > 10 > 20 $$$$ Mrv2206 07082205062D 79 88 0 0 0 0 999 V2000 5.5691 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -0.2893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -1.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -2.6067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 -1.7678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 -0.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 -0.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2134 0.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9279 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6423 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3568 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0713 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7858 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5002 0.7027 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2147 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9292 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6829 0.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2349 0.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0554 0.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3909 0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2114 0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6963 0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5470 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3674 -0.7858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.0620 -1.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2416 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7566 -1.9482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.9060 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0855 -0.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6006 -1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9362 -1.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4512 -2.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7868 -3.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3019 -3.9505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6307 -2.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1458 -3.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2952 -1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4747 -1.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7801 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4446 -0.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8224 1.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1579 2.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0154 1.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4023 2.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5738 2.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3585 3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5300 3.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3146 4.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4861 5.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9169 4.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0884 5.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1323 4.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5192 4.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9607 3.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1761 3.1793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 0.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -0.6117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -1.2718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 44 53 1 0 0 0 0 53 54 1 0 0 0 0 32 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 30 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 59 68 1 0 0 0 0 68 69 1 0 0 0 0 21 70 4 0 0 0 0 70 71 4 0 0 0 0 18 71 4 0 0 0 0 17 72 4 0 0 0 0 72 73 4 0 0 0 0 15 73 4 0 0 0 0 73 74 4 0 0 0 0 12 74 4 0 0 0 0 11 75 4 0 0 0 0 75 76 4 0 0 0 0 9 76 4 0 0 0 0 76 77 4 0 0 0 0 6 77 4 0 0 0 0 5 78 1 0 0 0 0 78 79 1 0 0 0 0 2 79 1 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 72 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 75 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,690 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(OCCCCCSCC2OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C(O)C2OC2OC(CN)C(O)C(O)C2N)cc1 > 1,123.34 > -1.79 > 23 > 14 > 10 > 20 $$$$ Mrv2206 07082205062D 44 48 0 0 0 0 999 V2000 -6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 14 27 1 0 0 0 0 7 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 2 0 0 0 0 31 44 1 0 0 0 0 M END > 1,691 > NCCOc1cc(nc(c1)C(=O)Nc1cc(OCCN)c2ccccc2n1)C(=O)Nc1cc(OCCN)c2ccccc2n1 > 596.65 > 2.35 > 11 > 5 > 5 > 13 $$$$ Mrv2206 07082205062D 44 48 0 0 0 0 999 V2000 0.0000 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 4 0 0 0 0 11 24 4 0 0 0 0 7 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 37 42 4 0 0 0 0 42 43 4 0 0 0 0 30 43 4 0 0 0 0 26 44 4 0 0 0 0 5 44 4 0 0 0 0 M END > 1,692 > NCCOc1cc(nc(c1)C(=O)Nc1cc(OCCN)c2ccccc2n1)C(=O)Nc1cc(OCCN)c2ccccc2n1 > 596.65 > 2.35 > 11 > 5 > 5 > 13 $$$$ Mrv2206 07082205062D 12 12 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.3000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 2 12 4 0 0 0 0 M CHG 2 8 1 9 -1 M END > 1,693 > Cc1ncc(CN=[N+]=[N-])c(N)n1 > 164.17 > 0.42 > 5 > 1 > 1 > 2 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 -0.0000 7.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 6 12 4 0 0 0 0 12 13 4 0 0 0 0 3 13 4 0 0 0 0 M END > 1,694 > NCc1ccc(cc1)-c1csnn1 > 191.25 > 1.72 > 3 > 1 > 2 > 2 $$$$ Mrv2206 07082205062D 10 11 0 0 0 0 999 V2000 0.8838 -2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 5 10 4 0 0 0 0 M END > 1,695 > Nc1csc2nccnc12 > 151.19 > 0.34 > 3 > 1 > 2 > 0 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 2.2501 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.5277 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0597 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 2.2581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 1.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 1.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 1.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 3.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 6.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 6.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 4 0 0 0 0 7 14 4 0 0 0 0 14 15 1 0 0 0 0 5 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 2 18 4 0 0 0 0 M CHG 1 7 1 M END > 1,696 > Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N > 265.35 > -3.10 > 4 > 2 > 2 > 4 $$$$ Mrv2206 07082205062D 3 2 0 0 0 0 999 V2000 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 M END > 1,697 > NC=O > 45.04 > -1.08 > 1 > 1 > 0 > 0 $$$$ Mrv2206 07082205062D 35 39 0 0 0 0 999 V2000 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 4 0 0 0 0 16 17 4 0 0 0 0 8 17 4 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 4 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 22 35 1 0 0 0 0 M END > 1,699 > CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc12 > 480.65 > 4.49 > 6 > 1 > 5 > 7 $$$$ Mrv2206 07082205062D 28 30 0 0 0 0 999 V2000 8.5222 7.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 7.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2348 6.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 6.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 7.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 6.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3053 5.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 4.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 4.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 5.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1247 6.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 7.0422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 7.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 7.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 6.4222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8918 5.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 4.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 4.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 5.1613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 4.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 3.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 3.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 2.6543 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 1.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 3.4389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 5.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 6.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 21 26 4 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 15 28 1 0 0 0 0 M END > 1,700 > CCOC(=O)c1ccccc1NC(=O)N1CCCN(Cc2csc(C)n2)CC1 > 402.51 > 2.83 > 4 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 29 31 0 0 0 0 999 V2000 -2.9684 -3.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -4.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -4.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 -6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -6.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -8.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -8.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 -8.9349 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 -10.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -11.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -11.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -10.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -8.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 -8.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -8.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 -8.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -6.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 4 0 0 0 14 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 13 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 12 28 4 0 0 0 0 28 29 4 0 0 0 0 9 29 4 0 0 0 0 M END > 1,701 > CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c1ccccc1)c1ccccc1 > 405.97 > 6.47 > 2 > 0 > 3 > 9 $$$$ Mrv2206 07082205062D 22 25 0 0 0 0 999 V2000 3.8037 3.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 2.8070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 6 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 M END > 1,702 > CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12 > 287.41 > 4.38 > 1 > 0 > 4 > 0 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 2 0 0 0 0 10 12 4 0 0 0 0 2 12 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 12 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,704 > Nc1nc2ncncc2c(=O)[nH]1 > 163.14 > -0.83 > 5 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 M END > 1,705 > Nc1nc(N)c2cncnc2n1 > 162.16 > -0.56 > 6 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 46 49 0 0 1 0 999 V2000 -3.4381 -7.1133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 -7.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 -7.1133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0092 -6.2883 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 -7.5258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2947 -8.3508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 -7.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 -6.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -7.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -7.1133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8487 -6.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -5.8758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5632 -5.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -6.2883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9921 -5.8758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -5.0508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2776 -4.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -3.8133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5632 -3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -2.5758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -3.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -4.6383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4211 -5.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -7.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -7.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -8.3508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3247 -8.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 -9.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 -10.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 -10.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 -9.6203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8895 -10.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -10.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -9.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 -9.3616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2016 -8.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -7.9405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 -10.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 -10.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 -10.8689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8594 -11.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 -8.8357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4442 -8.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -7.5258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5632 -8.3508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 1 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 29 1 0 0 0 0 32 33 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 0 0 0 0 36 37 1 1 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 0 0 0 0 41 34 1 0 0 0 0 41 42 1 1 0 0 0 43 32 1 0 0 0 0 43 27 1 0 0 0 0 43 44 1 6 0 0 0 45 25 1 0 0 0 0 10 45 1 0 0 0 0 45 46 1 1 0 0 0 M END > 1,706 > NC[C@@H](F)[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)C(O[C@@H]2OC(CO)[C@@H](OC3O[C@@H](CN)CC[C@H]3N)[C@H]2O)[C@H]1O > 669.75 > -6.06 > 17 > 11 > 4 > 13 $$$$ Mrv2206 07082205062D 46 49 0 0 0 0 999 V2000 -6.2969 -5.7772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7819 -6.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4463 -7.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 -7.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 -8.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 -8.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4396 -9.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2903 -8.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 -8.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -7.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -7.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 -8.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 -8.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -6.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 -6.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -6.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6258 -7.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 20 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 35 42 1 0 0 0 0 42 43 1 0 0 0 0 15 44 1 0 0 0 0 10 44 1 0 0 0 0 44 45 1 0 0 0 0 8 46 1 0 0 0 0 3 46 1 0 0 0 0 M END > 1,707 > NCC(F)C(O)C(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(OC2OC(CO)C(OC3OC(CN)CCC3N)C2O)C1O > 669.75 > -6.06 > 17 > 11 > 4 > 13 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -6.0783 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 -6.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -4.9159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 4 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 6 14 4 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 1,708 > CN1C(C)=NC(=Cc2cc(F)c(O)c(F)c2)C1=O > 252.22 > 1.23 > 3 > 1 > 2 > 1 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 0.2498 -4.0609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -1.7070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 1.8102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 2.5948 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 3.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 2.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 2.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 -0.2549 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9368 0.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9368 -0.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -0.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 -2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 -2.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 -3.1047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 6 21 1 0 0 0 0 5 22 4 0 0 0 0 22 23 2 0 0 0 0 22 24 4 0 0 0 0 2 24 4 0 0 0 0 M END > 1,709 > Nc1ccn(C2OC(COP(O)(O)=O)C3OP(O)(=O)OC23)c(=O)n1 > 385.16 > -2.44 > 9 > 4 > 3 > 4 $$$$ Mrv2206 07082205062D 28 32 0 0 0 0 999 V2000 3.4623 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 -0.1327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7763 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5581 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1772 -0.9596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9590 -0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5781 -1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4155 -2.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6337 -2.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0146 -1.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 1.6440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 6 15 2 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 M RAD 1 6 2 M END > 1,710 > Cc1c2C=C[N](CCN3CCCCC3)=Cc2c(C)c2c1[nH]c1ccc(O)cc21 > 374.51 > 0 > 0 > 5 > 3 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 -5.1659 -4.2703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 -3.5558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 17 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 7 27 1 0 0 0 0 27 28 2 0 0 0 0 4 28 1 0 0 0 0 M END > 1,711 > NC(=N)c1ccc(Nc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(N)=N)cc1 > 368.44 > 2.92 > 5 > 6 > 4 > 5 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 -5.1979 -8.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 -8.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 -8.7331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 -9.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 -9.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -8.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 -8.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 -8.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 -8.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 -9.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -8.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 -8.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 -7.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 -7.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -6.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 -6.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -7.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -7.3286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -8.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 -8.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 -8.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 -7.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 -7.3757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3931 -7.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 -7.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 -8.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8220 -8.8681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3931 -8.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 24 31 1 0 0 0 0 18 32 2 0 0 0 0 13 32 1 0 0 0 0 M END > 1,712 > CCN(CC)CCNC(=O)c1cc2cc(NC(=O)c3cc4cc(N)ccc4[nH]3)ccc2[nH]1 > 432.53 > 2.08 > 4 > 5 > 4 > 8 $$$$ Mrv2206 07082205062D 28 32 0 0 0 0 999 V2000 6.6555 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -0.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 -2.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 -2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 -3.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 -4.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -3.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -1.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 0.5684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 4 0 0 0 0 17 18 4 0 0 0 0 9 18 4 0 0 0 0 18 19 4 0 0 0 0 6 19 4 0 0 0 0 19 20 4 0 0 0 0 3 20 4 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 7 28 1 0 0 0 0 M END > 1,713 > COc1ccc2c3CN4CCCCC4Cc3c3cc(OC)c(OC)cc3c2c1 > 377.48 > 4.37 > 4 > 0 > 5 > 3 $$$$ Mrv2206 07082205062D 21 24 0 0 0 0 999 V2000 5.6625 1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 1.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 1.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 1.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 0.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 -0.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 1.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 -0.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 -0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -0.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 -0.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 1,714 > CC1=CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(O)C1=O > 296.32 > -0.97 > 6 > 3 > 4 > 1 $$$$ Mrv2206 07082205062D 39 43 0 0 0 0 999 V2000 -1.2312 -4.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -5.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -4.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -5.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 -3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -3.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -2.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 -4.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -4.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -5.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 -5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 -6.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 -6.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -5.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 -3.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 -3.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -2.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 -2.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 -3.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 -3.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 -0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -1.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 -0.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -0.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 -0.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 -1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 -1.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 35 36 1 0 0 0 0 18 36 1 0 0 0 0 23 36 1 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 32 39 1 0 0 0 0 M END > 1,715 > COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C2c3cc4OCOc4cc3CCN3CCCC23C=C1OC > 545.63 > 1.88 > 8 > 2 > 5 > 11 $$$$ Mrv2206 07082205062D 33 34 0 0 0 0 999 V2000 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 4 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 22 1 4 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 4 0 0 0 28 29 2 0 0 0 0 30 29 1 4 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 1,716 > CC(C=C(C)C1OC(=O)C=CCCC=CC=CC1C)C(=O)CC(O)CC1CC(=O)NC(=O)C1 > 457.57 > 3.30 > 5 > 2 > 2 > 7 $$$$ Mrv2206 07082205062D 21 25 0 0 0 0 999 V2000 0.6209 -2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 -1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 -1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 -1.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 4 18 1 0 0 0 0 7 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 M END > 1,717 > OC1C=C2CCN3Cc4cc5OCOc5cc4C(C23)C1O > 287.31 > 0.16 > 5 > 2 > 5 > 0 $$$$ Mrv2206 07082205062D 39 40 0 0 0 0 999 V2000 1.5760 4.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 3.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 2.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 2.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 1.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 0.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 1.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -1.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 -2.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -1.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -2.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 -1.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 -0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -2.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -2.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 -3.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -3.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -4.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 -2.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -3.3307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -0.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 2.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 2.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 3.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 3.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 3.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 8 28 1 0 0 0 0 28 29 1 0 0 0 0 6 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 35 36 2 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END > 1,718 > OS(O)(=O)=O.CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(C(C)O)C(O)C(O)C3N)C2O)OCC1(C)O > 594.63 > -5.30 > 14 > 10 > 3 > 6 $$$$ Mrv2206 07082205062D 26 30 0 0 0 0 999 V2000 0.7740 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 0.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 -0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 -1.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 -2.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 -1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 -0.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 0.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 1.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 1.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9426 0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6907 0.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9430 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 -1.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 -1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 9 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 13 26 1 0 0 0 0 17 26 1 0 0 0 0 M END > 1,719 > CC(C)c1oc(=O)cc2c1C(O)C1OC(=O)C3(C)C1C2(C)C1OC1C3O > 362.38 > 0.16 > 5 > 2 > 5 > 1 $$$$ Mrv2206 07082205062D 22 25 0 0 0 0 999 V2000 2.3675 -4.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -3.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2751 -3.6143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -2.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 -0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 -1.7721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 -3.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 -1.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -2.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 -4.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -3.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -2.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 -1.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 13 19 4 0 0 0 0 2 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 M END > 1,720 > OC1C=C2C(NC(=O)c3c(O)c4OCOc4cc23)C(O)C1O > 307.26 > -0.92 > 7 > 5 > 4 > 0 $$$$ Mrv2206 07082205062D 57 63 0 0 0 0 999 V2000 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8235 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6485 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6485 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8235 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 1.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 29 1 4 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 33 38 4 0 0 0 0 27 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 21 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 43 45 1 0 0 0 0 14 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 13 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 11 56 1 0 0 0 0 5 56 1 0 0 0 0 56 57 1 0 0 0 0 M END > 1,721 > CC1COC2(CC1OC(=O)C=Cc1ccccc1)OC1CC(CCC1C21CO1)C(=O)OC1OC(C)C(O)C(OC(C)=O)C1OC1OC(C)C(O)C(OC(C)=O)C1O > 804.84 > 2.89 > 13 > 3 > 7 > 13 $$$$ Mrv2206 07082205062D 36 40 0 0 0 0 999 V2000 7.5171 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8679 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9880 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 -3.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4515 -2.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6858 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 -2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0466 -2.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 -0.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0882 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3267 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1299 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6946 -0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4978 -0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7363 0.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0626 -1.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8241 -2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7825 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3472 -3.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9793 -3.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 -2.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7408 -3.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3056 -4.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -4.1731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 -3.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 -3.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 -4.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 -5.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 -3.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 -1.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 10 1 4 0 0 0 12 13 2 0 0 0 0 14 13 1 4 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 2 31 1 0 0 0 0 29 32 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 6 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 36 1 0 0 0 0 M END > 1,722 > CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C=C(C)CCC4(COC(=O)C1O)C2(C)C31CO1 > 502.56 > 2.55 > 6 > 1 > 5 > 0 $$$$ Mrv2206 07082205062D 18 18 0 0 0 0 999 V2000 5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 M END > 1,723 > CN(CCCN)CCCNC(=O)c1ccccc1 > 249.36 > 0.39 > 3 > 2 > 1 > 8 $$$$ Mrv2206 07082205062D 32 36 0 0 0 0 999 V2000 -2.7941 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 2.1028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9666 1.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 0.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 2.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5461 0.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 2.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 14 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 12 21 4 0 0 0 0 21 22 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 4 0 0 0 0 31 32 4 0 0 0 0 23 32 4 0 0 0 0 11 32 1 0 0 0 0 M END > 1,724 > CC(O)(O)c1ccc2C3c4ccc(cc4C(c2c1)c1cc(ccc31)C(C)(O)O)C(C)(O)O > 434.49 > 2.40 > 6 > 6 > 5 > 3 $$$$ Mrv2206 07082205062D 29 33 0 0 0 0 999 V2000 -2.9477 0.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 2.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 2.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 1.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 1.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 2.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 0.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 13 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 11 19 4 0 0 0 0 19 20 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 4 0 0 0 0 28 29 4 0 0 0 0 21 29 4 0 0 0 0 10 29 1 0 0 0 0 M END > 1,725 > OC(O)c1ccc2C3c4ccc(cc4C(c2c1)c1cc(ccc31)C(O)O)C(O)O > 392.41 > 1.66 > 6 > 6 > 5 > 3 $$$$ Mrv2206 07082205062D 56 60 0 0 0 0 999 V2000 6.1602 9.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8746 9.1941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5891 9.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5891 10.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3036 10.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3036 11.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8746 8.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1602 7.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1602 7.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 6.7191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 5.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1602 5.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 5.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 5.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 5.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 4.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 4.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 4.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 3.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 3.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 0.5316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 0.5316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 -0.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 0.5316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 3.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 4.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8533 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2822 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9967 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7112 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4256 0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 22 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 20 37 4 0 0 0 0 37 38 1 0 0 0 0 16 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 42 55 4 0 0 0 0 55 56 4 0 0 0 0 39 56 4 0 0 0 0 19 56 1 0 0 0 0 M END > 1,726 > CN(CCCN)CCCNC(=O)c1ccc2C3c4ccc(cc4C(c2c1)c1cc(ccc31)C(=O)NCCCN(C)CCCN)C(=O)NCCCN(C)CCCN > 768.06 > 0.30 > 9 > 6 > 5 > 24 $$$$ Mrv2206 07082205062D 47 51 0 0 0 0 999 V2000 -6.5898 1.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 0.8633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9222 0.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 1.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4468 0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 0.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 1.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 2.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 2.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 1.0909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 1.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0863 0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 0.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2274 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5066 -0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 0.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 2.4060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 3.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 3.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 4.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5283 5.0693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 5.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 5.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 19 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 17 31 4 0 0 0 0 31 32 1 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 36 46 4 0 0 0 0 46 47 4 0 0 0 0 33 47 4 0 0 0 0 16 47 1 0 0 0 0 M END > 1,727 > CN(C)CCCNC(=O)c1ccc2C3c4ccc(cc4C(c2c1)c1cc(ccc31)C(=O)NCCCN(C)C)C(=O)NCCCN(C)C > 638.86 > 2.51 > 6 > 3 > 5 > 15 $$$$ Mrv2206 07082205062D 26 30 0 0 0 0 999 V2000 8.1576 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9539 1.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1596 1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9559 2.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 2.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 0.5938 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7999 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 1.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 2.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 2.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 1.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0076 1.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 0.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 1.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 2.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 2.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5692 0.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7730 -0.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5672 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 7 24 2 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 1 9 1 M END > 1,728 > COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC > 348.38 > -0.88 > 4 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 26 30 0 0 0 0 999 V2000 -0.3633 -2.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -2.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 -3.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -3.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 -4.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 -2.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -2.3708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9945 -1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 -3.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -3.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 -2.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 -3.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 -3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 -4.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -4.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0154 -4.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 -4.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 -3.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -3.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1188 -3.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4840 -2.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 -1.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 6 20 4 0 0 0 0 11 20 4 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 23 1 0 0 0 0 7 24 4 0 0 0 0 3 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 1 9 1 M END > 1,729 > COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC > 348.38 > -0.88 > 4 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 52 57 0 0 0 0 999 V2000 5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -6.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -5.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2696 -5.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6052 -6.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4256 -6.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 -7.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 -6.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -5.1955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -5.3670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -13.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 18 27 1 0 0 0 0 15 28 2 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 34 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 1 0 0 0 0 44 45 2 0 0 0 0 32 45 1 0 0 0 0 7 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 5 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 47 52 1 0 0 0 0 M END > 1,730 > NCCOc1cc(NC(=O)c2cc(OCc3cn(CCC(O)=O)nn3)cc(n2)C(=O)Nc2cc(OCCN)c3ccccc3n2)nc2ccccc12 > 706.72 > 0.15 > 14 > 5 > 6 > 16 $$$$ Mrv2206 07082205062D 52 57 0 0 0 0 999 V2000 10.0026 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -1.4045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 -2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 -2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -3.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 -4.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 -0.0769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 18 24 4 0 0 0 0 24 25 4 0 0 0 0 16 25 4 0 0 0 0 13 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 33 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 38 43 4 0 0 0 0 43 44 4 0 0 0 0 31 44 4 0 0 0 0 27 45 4 0 0 0 0 11 45 4 0 0 0 0 7 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 5 52 4 0 0 0 0 47 52 4 0 0 0 0 M END > 1,731 > NCCOc1cc(NC(=O)c2cc(OCc3cn(CCC(O)=O)nn3)cc(n2)C(=O)Nc2cc(OCCN)c3ccccc3n2)nc2ccccc12 > 706.72 > 0.15 > 14 > 5 > 6 > 16 $$$$ Mrv2206 07082205062D 24 25 0 0 1 0 999 V2000 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 0.3447 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 -1.0833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 8 16 1 6 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 1,732 > CC(N)C(=O)N[C@@H]1[C@@H]2C(O)C(O)CC(O)=C2C(=O)OC1(C)C(Cl)Cl > 383.22 > -1.35 > 6 > 5 > 2 > 3 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 4 0 0 0 0 21 22 4 0 0 0 0 13 22 4 0 0 0 0 22 23 4 0 0 0 0 9 23 4 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 5 25 1 0 0 0 0 M END > 1,734 > CCC(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1 > 345.40 > 1.44 > 7 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 4 0 0 0 0 22 23 4 0 0 0 0 14 23 4 0 0 0 0 23 24 4 0 0 0 0 10 24 4 0 0 0 0 9 25 1 0 0 0 0 25 26 1 0 0 0 0 6 26 1 0 0 0 0 M END > 1,735 > CCCC(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1 > 359.43 > 1.88 > 7 > 1 > 3 > 5 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 7 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 5 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 3 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 1,736 > COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C(C)C > 359.43 > 1.98 > 7 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9697 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5572 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 7 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 5 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 3 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 1,737 > COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CC1 > 357.41 > 1.52 > 7 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 33 35 0 0 0 0 999 V2000 -10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 8 25 1 0 0 0 0 7 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 5 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 3 31 4 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 1,738 > COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)CNC(=O)CNC(=O)CN > 460.50 > -2.40 > 10 > 4 > 3 > 8 $$$$ Mrv2206 07082205062D 28 30 0 0 0 0 999 V2000 -10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 7 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 5 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 3 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 1,739 > COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)CCCCN > 388.47 > 0.78 > 8 > 2 > 3 > 7 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 7 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 5 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 3 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 1,740 > COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)S(C)(=O)=O > 367.42 > 0.23 > 8 > 1 > 3 > 3 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 7 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 5 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 3 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 1,741 > COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)CCO > 361.40 > 0.16 > 8 > 2 > 3 > 5 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 7 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 5 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 3 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 1,742 > COC(C)C(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1 > 375.43 > 1.13 > 8 > 1 > 3 > 5 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8984 1.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4504 0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2309 0.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 7 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 5 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 3 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 1,743 > COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1 > 383.41 > 1.65 > 7 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8984 1.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4504 0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2309 0.0045 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 7 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 5 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 3 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 1,744 > COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1cccs1 > 399.47 > 2.50 > 7 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 7 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 5 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 3 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 1,745 > COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(C)=O > 331.38 > 0.74 > 7 > 1 > 3 > 3 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 8 21 1 0 0 0 0 7 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 5 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 3 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 1,746 > COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccccc1 > 393.45 > 2.59 > 7 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 33 38 0 0 0 0 999 V2000 -0.9077 -9.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -9.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 -8.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -7.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 -7.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -6.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 -5.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 -5.0068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 -4.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -3.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -3.4034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -2.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -2.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -1.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 -3.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 -4.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -6.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -6.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 -7.0744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 -7.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -8.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 -8.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 -9.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 -9.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 19 21 1 0 0 0 0 14 22 1 0 0 0 0 21 22 1 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 8 25 1 0 0 0 0 7 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 5 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 3 31 4 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 1,747 > COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1C2CC3CC(C2)CC1C3 > 451.57 > 3.07 > 7 > 1 > 6 > 4 $$$$ Mrv2206 07082205062D 42 45 0 0 0 0 999 V2000 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -5.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 6 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 4 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 30 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 23 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 21 40 1 0 0 0 0 40 41 2 0 0 0 0 18 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 1,748 > CN(C)C1C2CC3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O)N(C)C > 585.66 > -3.92 > 11 > 7 > 4 > 7 $$$$ Mrv2206 07082205062D 28 30 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -2.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 -3.0048 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -3.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -2.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -3.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 -3.9609 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 -4.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -4.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 -3.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 9 24 1 0 0 0 0 24 25 1 0 0 0 0 5 26 4 0 0 0 0 26 27 2 0 0 0 0 26 28 4 0 0 0 0 2 28 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 28 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,749 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(O)(=O)OP(O)(O)=O)C(O)C1O > 443.20 > -3.42 > 12 > 7 > 3 > 6 $$$$ Mrv2206 07082205062D 45 51 0 0 0 0 999 V2000 -1.6835 -3.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -3.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -4.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -4.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -3.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -2.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -1.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 0.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 0.9119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 1.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 1.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -0.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -0.8242 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 -0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -1.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -1.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -2.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 2.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 4.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 5.8174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 4.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 3.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 2.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -4.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -5.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -4.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 35 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 34 40 4 0 0 0 0 31 40 4 0 0 0 0 30 41 1 0 0 0 0 18 41 1 0 0 0 0 41 42 1 0 0 0 0 5 43 4 0 0 0 0 43 44 2 0 0 0 0 43 45 4 0 0 0 0 2 45 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 45 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,750 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC2COP(O)(=O)OC3C(COP(O)(=O)OC2C1O)OC(C3O)n1cnc2c(N)ncnc12 > 674.42 > -5.40 > 16 > 7 > 7 > 2 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 1.9709 0.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 -0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 0.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 -2.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -2.2748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 -3.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -4.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -5.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -5.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -6.2742 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -7.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -6.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -6.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 -3.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 -3.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -2.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 -1.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 7 21 4 0 0 0 0 4 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > 1,751 > NC(=O)c1ncn(C2OC(COP(O)(O)=O)C(O)C2O)c1N > 338.21 > -4.81 > 9 > 6 > 2 > 5 $$$$ Mrv2206 07082205062D 86 89 0 0 1 0 999 V2000 0.1067 -0.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1273 -0.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4043 -0.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -2.0811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8444 -1.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -2.8881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8883 -2.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -3.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 -3.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -3.4401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7276 -3.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 -4.2471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 -5.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -4.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7161 -3.0704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5987 -3.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -2.3782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2422 -1.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 -2.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6343 -1.8518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 -2.6489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -1.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2860 -2.6332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 -1.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4137 -0.7643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8006 -0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 -1.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8114 -1.0614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5960 -0.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4245 -1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9271 -2.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3850 -2.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2091 -1.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8161 -0.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0165 -1.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9829 -0.2544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1545 0.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7676 0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5522 0.2555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 0.2976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7567 0.8497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5414 1.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7129 1.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5852 0.0427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1983 -0.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 0.5947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 0.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 1.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6196 -2.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 -3.9898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 -4.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7249 -2.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -0.7221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6289 -1.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 0.6369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7458 1.4439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 1.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 1.9959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 2.7915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 2.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 0.8918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1435 1.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 2.5058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 0.3398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5851 -0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 0.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5412 0.8497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -0.4672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1873 0.0849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 -1.7877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 -1.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 1 0 0 0 8 7 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 19 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 27 22 1 0 0 0 0 8 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 30 29 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 33 32 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 41 33 1 0 0 0 0 41 42 1 6 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 41 45 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 45 49 1 0 0 0 0 49 30 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 5 54 1 0 0 0 0 55 54 1 0 0 0 0 55 56 1 6 0 0 0 55 57 1 1 0 0 0 57 58 2 0 0 0 0 58 59 2 0 0 0 0 60 55 1 6 0 0 0 3 60 1 0 0 0 0 60 61 1 1 0 0 0 60 62 1 0 0 0 0 63 62 1 0 0 0 0 63 64 1 6 0 0 0 63 65 1 0 0 0 0 66 65 1 0 0 0 0 66 67 1 6 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 68 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 74 66 1 0 0 0 0 74 75 1 6 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 74 78 1 0 0 0 0 78 79 1 1 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 78 82 1 0 0 0 0 82 63 1 0 0 0 0 82 83 1 6 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 M RAD 1 58 2 M END > 1,752 > NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2N=[N]=N)[C@H](N)[C@@H](O)[C@@H]1O > 626.64 > 0 > 0 > 4 > 9 $$$$ Mrv2206 07082205062D 35 39 0 0 0 0 999 V2000 1.2213 -5.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -4.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -3.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 -3.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 -2.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 -2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -0.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 1.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 -0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 2.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 1.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 1.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 -2.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 -2.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -3.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -4.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 18 28 1 0 0 0 0 10 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 7 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 3 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > 1,753 > COC1C(C)OC(OCC23CC4C(C)CCC4C4(CC2C=C(C(C)C)C34C(O)=O)C=O)C(O)C1O > 492.61 > 2.11 > 8 > 3 > 5 > 7 $$$$ Mrv2206 07082205062D 102112 0 0 0 0 999 V2000 16.9527 -5.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2228 -6.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0329 -6.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3029 -6.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7629 -7.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9527 -7.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6827 -6.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4126 -8.0726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6827 -8.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1426 -9.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4126 -10.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6025 -7.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3325 -7.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8725 -6.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5223 -6.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2523 -6.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4421 -6.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9021 -6.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1721 -5.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9822 -7.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2523 -8.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0417 -8.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0576 -9.4490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7343 -9.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6639 -10.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3406 -11.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2702 -12.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9469 -12.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6940 -12.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8765 -13.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5532 -13.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4828 -14.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1595 -15.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0891 -15.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7658 -16.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5129 -16.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2599 -15.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8629 -16.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1628 -15.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6954 -17.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9484 -17.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8780 -18.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5017 -18.9247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1807 -19.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5308 -20.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0588 -21.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2368 -21.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7649 -21.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1149 -22.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6430 -23.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8210 -23.0681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3491 -23.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4710 -22.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9429 -21.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8868 -20.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3587 -19.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1716 -18.8109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2717 -17.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3421 -16.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6654 -15.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9887 -15.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1373 -15.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1935 -16.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2781 -9.7190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7803 -9.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1131 -7.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3831 -7.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6532 -6.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4633 -6.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0034 -6.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8135 -6.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3536 -5.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0836 -4.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6237 -4.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4338 -4.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7038 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5140 -5.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1163 -4.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8386 -5.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6182 -4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2418 -5.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0859 -6.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7095 -6.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5130 -6.5342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9393 -7.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7494 -7.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0194 -8.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4793 -8.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7494 -9.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5595 -9.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8296 -10.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2895 -11.1384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5595 -11.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4793 -10.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2093 -10.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6692 -8.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3992 -7.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6391 -7.5433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3063 -6.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6827 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8640 -6.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1638 -5.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 35 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 48 54 1 0 0 0 0 47 55 4 0 0 0 0 55 56 4 0 0 0 0 44 56 4 0 0 0 0 56 57 4 0 0 0 0 42 57 4 0 0 0 0 41 58 4 0 0 0 0 58 59 4 0 0 0 0 34 59 4 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 23 64 4 0 0 0 0 64 65 4 0 0 0 0 21 65 4 0 0 0 0 4 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 4 0 0 0 0 73 74 4 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 1 0 0 0 0 77 78 4 0 0 0 0 78 79 4 0 0 0 0 79 80 4 0 0 0 0 80 81 4 0 0 0 0 81 82 4 0 0 0 0 82 83 1 0 0 0 0 83 84 4 0 0 0 0 84 85 4 0 0 0 0 85 86 4 0 0 0 0 86 87 4 0 0 0 0 87 88 4 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 89 95 1 0 0 0 0 88 96 4 0 0 0 0 96 97 4 0 0 0 0 85 97 4 0 0 0 0 97 98 4 0 0 0 0 83 98 4 0 0 0 0 82 99 4 0 0 0 0 99100 4 0 0 0 0 79100 4 0 0 0 0 100101 4 0 0 0 0 77101 4 0 0 0 0 76102 4 0 0 0 0 72102 4 0 0 0 0 M STY 3 1 DAT 2 DAT 3 DAT M SAL 1 1 57 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 98 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M SAL 3 1 101 M SDT 3 MRV_IMPLICIT_H M SDD 3 0.0000 0.0000 DR ALL 0 0 M SED 3 IMPL_H1 M END > 1,754 > CCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(cc(cc2C(C)(C)C)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)C(C)(C)C)nn1)C(=O)CCCOc1cccc(c1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1 > 1,391.78 > 8.04 > 16 > 5 > 11 > 33 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 -0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 11 18 4 0 0 0 0 8 18 4 0 0 0 0 7 19 4 0 0 0 0 19 20 4 0 0 0 0 4 20 4 0 0 0 0 M END > 1,755 > NC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccccc1 > 262.31 > 3.17 > 2 > 2 > 3 > 3 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 -0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -5.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -5.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -5.0906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 4 0 0 0 0 19 20 4 0 0 0 0 12 20 4 0 0 0 0 11 21 4 0 0 0 0 8 21 4 0 0 0 0 7 22 4 0 0 0 0 22 23 4 0 0 0 0 4 23 4 0 0 0 0 M END > 1,756 > NC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(N)=N > 304.35 > 2.09 > 4 > 4 > 3 > 4 $$$$ Mrv2206 07082205062D 72 79 0 0 0 0 999 V2000 4.7541 -5.6952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 -6.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1830 -5.6952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 -6.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1830 -7.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1830 -8.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 -9.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1360 -9.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8811 -10.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -10.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 -11.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 -12.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -12.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -12.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 -13.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -14.1006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -13.2607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 -13.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 -13.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5056 -14.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 -14.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7274 -13.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -13.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -13.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 -12.5212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -11.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -12.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 -11.1622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 -10.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 -10.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 -10.3131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9868 -11.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6329 -10.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -10.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 -9.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 -8.7727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -8.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -7.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -6.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -5.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -5.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -5.0906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -8.9442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 -9.7647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -14.7007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -15.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -11.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7507 -11.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 -9.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 -8.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 -7.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 1 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 1 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 55 59 4 0 0 0 0 59 60 4 0 0 0 0 52 60 4 0 0 0 0 51 61 4 0 0 0 0 48 61 4 0 0 0 0 47 62 4 0 0 0 0 62 63 4 0 0 0 0 44 63 4 0 0 0 0 37 64 4 0 0 0 0 64 65 4 0 0 0 0 35 65 4 0 0 0 0 24 66 4 0 0 0 0 66 67 4 0 0 0 0 22 67 4 0 0 0 0 15 68 4 0 0 0 0 68 69 4 0 0 0 0 12 69 4 0 0 0 0 11 70 4 0 0 0 0 8 70 4 0 0 0 0 7 71 4 0 0 0 0 71 72 4 0 0 0 0 4 72 4 0 0 0 0 M END > 1,757 > NC(=O)CN(Cc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1)C(=O)NCc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1 > 968.10 > 2.19 > 14 > 10 > 8 > 22 $$$$ Mrv2206 07082205062D 80 87 0 0 0 0 999 V2000 15.6992 -2.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5010 -3.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0955 -4.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8973 -5.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1047 -5.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5102 -4.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7084 -3.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7176 -4.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5194 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1139 -6.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9065 -6.0487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9157 -7.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1231 -4.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3213 -3.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7898 -2.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 -2.2003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9154 -1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4221 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1117 -0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6185 0.6305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3081 1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8148 2.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4909 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9841 0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1669 0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8565 1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0394 1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4673 1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7252 1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8385 2.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2441 3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4514 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8570 3.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0551 4.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 4.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 5.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 4.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8477 4.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4422 3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6508 2.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3633 2.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1805 2.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0266 -2.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0856 -3.2214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4918 -5.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2936 -6.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2844 -5.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8789 -5.9343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6715 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2660 -6.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0782 -6.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4668 -6.8606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2840 -6.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5944 -7.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4116 -7.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7220 -8.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5392 -8.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0460 -8.0784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8496 -9.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6668 -9.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9772 -10.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4704 -11.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7808 -11.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5817 -11.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6407 -12.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8763 -13.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6782 -13.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2727 -14.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0745 -15.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2819 -15.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0837 -16.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6782 -16.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2911 -16.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6874 -14.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8855 -14.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3449 -12.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6533 -10.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3428 -10.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8948 -7.4551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1527 -7.0947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 34 38 4 0 0 0 0 38 39 4 0 0 0 0 31 39 4 0 0 0 0 30 40 4 0 0 0 0 27 40 4 0 0 0 0 26 41 4 0 0 0 0 41 42 4 0 0 0 0 23 42 4 0 0 0 0 16 43 4 0 0 0 0 43 44 4 0 0 0 0 14 44 4 0 0 0 0 4 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 4 0 0 0 0 62 63 1 0 0 0 0 63 64 4 0 0 0 0 64 65 4 0 0 0 0 65 66 4 0 0 0 0 66 67 1 0 0 0 0 67 68 4 0 0 0 0 68 69 4 0 0 0 0 69 70 4 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 70 74 4 0 0 0 0 74 75 4 0 0 0 0 67 75 4 0 0 0 0 66 76 4 0 0 0 0 63 76 4 0 0 0 0 62 77 4 0 0 0 0 77 78 4 0 0 0 0 59 78 4 0 0 0 0 52 79 4 0 0 0 0 79 80 4 0 0 0 0 50 80 4 0 0 0 0 M END > 1,758 > CCCN(CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1)C(=O)CNCc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1 > 1,081.26 > 1.81 > 16 > 10 > 8 > 28 $$$$ Mrv2206 07082205062D 119129 0 0 0 0 999 V2000 -3.3499 4.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0799 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 3.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 3.0873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 2.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3499 2.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 3.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 1.9959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 0.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 -0.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 2.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 3.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7803 3.0873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0504 3.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8605 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4006 3.3991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1305 4.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3204 2.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0504 1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2610 1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2450 0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6387 -0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0324 -1.9684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 -2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 -2.0903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 -3.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7494 -3.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5669 -4.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6372 -5.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0136 -6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 -7.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1565 -6.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 -7.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 -8.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 -8.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7768 -8.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3169 -9.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1270 -9.2967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0468 -10.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0468 -8.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 -7.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 -6.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 -4.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1732 -3.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0246 0.3494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5223 1.0074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 2.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 2.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 3.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 3.3991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 3.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 4.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 4.0320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 4.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 3.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 4.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 3.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 4.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 4.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 3.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8538 4.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5304 3.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4601 2.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1368 2.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9163 2.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4140 1.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9421 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2121 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0223 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2923 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7522 -1.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0223 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8324 -2.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4822 -2.5560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9421 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6720 -0.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1527 1.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7130 2.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0363 2.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 3.2218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 3.1198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1895 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0100 1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5621 1.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3157 1.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0302 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7447 1.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4591 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1736 1.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8881 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8881 2.7623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6026 1.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3170 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0315 1.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0315 0.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7460 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4996 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0517 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6392 -0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9747 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7952 -1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1308 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6458 -2.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9814 -3.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8019 -3.8056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4965 -4.3868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8254 -2.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4898 -2.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8322 -0.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3170 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6026 0.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2295 0.7044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4225 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 41 45 4 0 0 0 0 45 46 4 0 0 0 0 38 46 4 0 0 0 0 37 47 4 0 0 0 0 34 47 4 0 0 0 0 33 48 4 0 0 0 0 48 49 4 0 0 0 0 30 49 4 0 0 0 0 23 50 4 0 0 0 0 50 51 4 0 0 0 0 21 51 4 0 0 0 0 4 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 4 0 0 0 0 67 68 4 0 0 0 0 68 69 4 0 0 0 0 69 70 1 0 0 0 0 70 71 4 0 0 0 0 71 72 4 0 0 0 0 72 73 4 0 0 0 0 73 74 1 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 4 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 77 81 4 0 0 0 0 81 82 4 0 0 0 0 74 82 4 0 0 0 0 73 83 4 0 0 0 0 70 83 4 0 0 0 0 69 84 4 0 0 0 0 84 85 4 0 0 0 0 66 85 4 0 0 0 0 59 86 4 0 0 0 0 86 87 4 0 0 0 0 57 87 4 0 0 0 0 88 89 1 0 0 0 0 89 90 4 0 0 0 0 90 91 4 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 96 98 1 0 0 0 0 98 99 4 0 0 0 0 99100 4 0 0 0 0 100101 4 0 0 0 0 101102 1 0 0 0 0 102103 4 0 0 0 0 103104 4 0 0 0 0 104105 4 0 0 0 0 105106 1 0 0 0 0 106107 4 0 0 0 0 107108 4 0 0 0 0 108109 4 0 0 0 0 109110 1 0 0 0 0 110111 2 0 0 0 0 110112 1 0 0 0 0 109113 4 0 0 0 0 113114 4 0 0 0 0 106114 4 0 0 0 0 105115 4 0 0 0 0 102115 4 0 0 0 0 101116 4 0 0 0 0 116117 4 0 0 0 0 98117 4 0 0 0 0 91118 4 0 0 0 0 118119 4 0 0 0 0 89119 4 0 0 0 0 M END > 1,759 > Cc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1.CCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1)C(=O)CNCc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1 > 1,607.90 > 1.81 > 17 > 10 > 12 > 40 $$$$ Mrv2206 07082205062D 94101 0 0 0 0 999 V2000 22.0931 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0931 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8075 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8075 -6.9430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0931 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3786 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3786 -6.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6641 -7.3555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6641 -8.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3786 -8.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3786 -9.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9497 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9497 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6641 -5.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2352 -5.7055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2352 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5207 -4.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5207 -3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5207 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8063 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8063 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0918 -6.1180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0918 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8063 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5207 -6.9430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8063 -8.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3773 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3773 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7099 -4.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9648 -3.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4799 -2.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8154 -2.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3305 -1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6661 -0.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1812 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3607 -0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5167 0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0318 1.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3673 2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1878 2.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5234 2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1109 3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6629 4.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4166 3.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1311 4.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1311 5.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8455 5.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5600 5.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2745 5.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9889 5.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2745 6.3804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5600 4.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8455 3.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3304 3.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6728 1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3372 0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7898 -3.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0447 -4.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5220 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5220 -8.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2365 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9510 -7.3555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6654 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3799 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1336 -7.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6856 -7.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5061 -7.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9910 -8.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8115 -8.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2964 -8.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1169 -8.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4525 -7.9555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6018 -9.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4223 -9.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9072 -9.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5717 -10.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0566 -11.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8816 -11.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1365 -12.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4691 -12.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4691 -13.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1836 -13.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1836 -14.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4691 -15.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4691 -15.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1836 -16.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7546 -16.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7546 -14.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7546 -13.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8016 -12.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7512 -10.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2663 -10.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2731 -8.3475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4661 -8.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 1 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 48 52 4 0 0 0 0 52 53 4 0 0 0 0 45 53 4 0 0 0 0 44 54 4 0 0 0 0 41 54 4 0 0 0 0 40 55 4 0 0 0 0 55 56 4 0 0 0 0 37 56 4 0 0 0 0 30 57 4 0 0 0 0 57 58 4 0 0 0 0 28 58 4 0 0 0 0 4 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 4 0 0 0 0 65 66 4 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 4 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 1 0 0 0 0 77 78 4 0 0 0 0 78 79 4 0 0 0 0 79 80 4 0 0 0 0 80 81 1 0 0 0 0 81 82 4 0 0 0 0 82 83 4 0 0 0 0 83 84 4 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 84 88 4 0 0 0 0 88 89 4 0 0 0 0 81 89 4 0 0 0 0 80 90 4 0 0 0 0 77 90 4 0 0 0 0 76 91 4 0 0 0 0 91 92 4 0 0 0 0 73 92 4 0 0 0 0 66 93 4 0 0 0 0 93 94 4 0 0 0 0 64 94 4 0 0 0 0 M END > 1,760 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1)C(=O)CNCc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1 > 1,279.53 > 1.81 > 18 > 10 > 8 > 36 $$$$ Mrv2206 07082205062D 101108 0 0 0 0 999 V2000 7.3143 -21.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4889 -22.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2744 -22.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4490 -23.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8380 -23.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0524 -23.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8779 -22.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 -24.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 -24.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4016 -25.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 -25.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 -23.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 -22.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0923 -22.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -22.6953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -21.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 -21.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 -20.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 -23.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -22.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1245 -22.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 -23.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -24.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 -24.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 -25.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 -23.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 -23.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -24.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 -23.6024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -22.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 -22.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -23.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 -21.7378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -24.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 -24.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -25.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -26.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 -26.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 -27.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -28.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 -28.8312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 -29.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 -29.1230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 -30.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -30.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 -31.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 -31.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 -32.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 -33.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 -33.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -33.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 -34.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 -35.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 -35.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9201 -35.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -35.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3566 -36.7936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 -35.7353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -34.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -34.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -32.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 -31.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 -30.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -26.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 -25.5782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2346 -23.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4092 -24.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8456 -22.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6312 -23.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2422 -22.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0278 -22.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6934 -22.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3626 -22.7910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1463 -22.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7615 -23.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5451 -22.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1603 -23.3747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9439 -23.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1124 -22.3091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5591 -23.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3428 -23.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9579 -23.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7895 -24.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4046 -25.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3215 -26.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0764 -26.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6261 -25.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4469 -25.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9293 -25.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7501 -25.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0885 -26.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9093 -26.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3917 -25.5172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2478 -26.9389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6062 -26.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7853 -26.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2110 -25.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0058 -25.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3906 -24.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1107 -23.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2857 -23.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 1 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 1 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 55 59 4 0 0 0 0 59 60 4 0 0 0 0 52 60 4 0 0 0 0 51 61 4 0 0 0 0 48 61 4 0 0 0 0 47 62 4 0 0 0 0 62 63 4 0 0 0 0 44 63 4 0 0 0 0 37 64 4 0 0 0 0 64 65 4 0 0 0 0 35 65 4 0 0 0 0 4 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 4 0 0 0 0 72 73 4 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 4 0 0 0 0 81 82 4 0 0 0 0 82 83 4 0 0 0 0 83 84 1 0 0 0 0 84 85 4 0 0 0 0 85 86 4 0 0 0 0 86 87 4 0 0 0 0 87 88 1 0 0 0 0 88 89 4 0 0 0 0 89 90 4 0 0 0 0 90 91 4 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 91 95 4 0 0 0 0 95 96 4 0 0 0 0 88 96 4 0 0 0 0 87 97 4 0 0 0 0 84 97 4 0 0 0 0 83 98 4 0 0 0 0 98 99 4 0 0 0 0 80 99 4 0 0 0 0 73100 4 0 0 0 0 100101 4 0 0 0 0 71101 4 0 0 0 0 M END > 1,761 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1)C(=O)CNCc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1 > 1,378.66 > 1.80 > 19 > 10 > 8 > 40 $$$$ Mrv2206 07082205062D 108115 0 0 0 0 999 V2000 30.6667 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6667 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3812 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3812 -6.9430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6667 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9523 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9523 -6.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2378 -7.3555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2378 -8.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9523 -8.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9523 -9.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5233 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5233 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2378 -5.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8088 -5.7055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8088 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0944 -4.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0944 -3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0944 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3799 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3799 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6654 -6.1180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6654 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3799 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3799 -8.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9510 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2365 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2365 -6.9430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5220 -5.7055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5220 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8075 -4.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8075 -3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8075 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0931 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0931 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3786 -6.1180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3786 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0931 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8075 -6.9430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0931 -8.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6641 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6641 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9967 -4.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2516 -3.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7667 -2.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1023 -2.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6173 -1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9529 -0.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4680 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6475 -0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8035 0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3186 1.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6542 2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4747 2.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8102 2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3977 3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9497 4.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7034 3.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4179 4.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4179 5.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1324 5.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8468 5.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5613 5.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2758 5.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5613 6.3804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8468 4.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1324 3.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6172 3.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9596 1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6240 0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0766 -3.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3316 -4.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0957 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0957 -8.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8101 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5246 -7.3555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2391 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9536 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7072 -7.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2593 -7.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0797 -7.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5647 -8.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3851 -8.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8701 -8.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.6905 -8.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0261 -7.9555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.1755 -9.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9960 -9.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4809 -9.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1453 -10.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6302 -11.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4552 -11.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7102 -12.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0427 -12.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0427 -13.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7572 -13.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7572 -14.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0427 -15.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0427 -15.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7572 -16.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.3283 -16.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.3283 -14.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3283 -13.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3753 -12.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.3248 -10.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8399 -10.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8468 -8.3475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0398 -8.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 1 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 1 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 4 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 62 66 4 0 0 0 0 66 67 4 0 0 0 0 59 67 4 0 0 0 0 58 68 4 0 0 0 0 55 68 4 0 0 0 0 54 69 4 0 0 0 0 69 70 4 0 0 0 0 51 70 4 0 0 0 0 44 71 4 0 0 0 0 71 72 4 0 0 0 0 42 72 4 0 0 0 0 4 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 4 0 0 0 0 79 80 4 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 87 88 4 0 0 0 0 88 89 4 0 0 0 0 89 90 4 0 0 0 0 90 91 1 0 0 0 0 91 92 4 0 0 0 0 92 93 4 0 0 0 0 93 94 4 0 0 0 0 94 95 1 0 0 0 0 95 96 4 0 0 0 0 96 97 4 0 0 0 0 97 98 4 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 99101 1 0 0 0 0 98102 4 0 0 0 0 102103 4 0 0 0 0 95103 4 0 0 0 0 94104 4 0 0 0 0 91104 4 0 0 0 0 90105 4 0 0 0 0 105106 4 0 0 0 0 87106 4 0 0 0 0 80107 4 0 0 0 0 107108 4 0 0 0 0 78108 4 0 0 0 0 M END > 1,762 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1)C(=O)CNCc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1 > 1,477.79 > 1.80 > 20 > 10 > 8 > 44 $$$$ Mrv2206 07082205062D 115122 0 0 0 0 999 V2000 12.9328 -25.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0612 -25.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8311 -26.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9594 -27.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3178 -27.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5479 -27.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4195 -26.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9062 -27.8065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0346 -28.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8045 -28.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9328 -29.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1363 -27.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0080 -26.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6496 -26.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2381 -26.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1097 -25.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3398 -25.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2115 -24.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5964 -26.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8265 -26.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6982 -25.8061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1849 -27.1397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3132 -27.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0831 -28.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2115 -29.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4149 -26.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7733 -27.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9017 -28.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0034 -27.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 -26.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 -25.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 -25.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 -27.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -27.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -26.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 -27.8065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -28.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 -29.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 -29.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -27.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 -28.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 -28.8437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -27.7324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6404 -26.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -26.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -27.1397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 -25.8061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -28.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -29.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 -29.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 -30.2559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 -30.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -31.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 -32.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -33.0171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -33.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 -33.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 -34.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -34.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 -35.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -35.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 -36.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 -37.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 -38.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 -37.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 -38.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 -39.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -39.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 -39.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 -39.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -39.6847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -40.7960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 -38.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 -38.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -37.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -35.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 -34.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 -30.3842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 -29.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7293 -27.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8577 -28.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3710 -26.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1409 -27.1397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7825 -26.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5524 -26.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2448 -26.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8854 -26.9885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6825 -26.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2654 -27.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0624 -27.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6453 -27.7307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4424 -27.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6566 -26.7212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0252 -28.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8223 -27.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4051 -28.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1909 -29.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7737 -29.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6439 -30.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3786 -31.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9625 -30.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7773 -30.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2970 -29.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1118 -30.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4067 -30.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2214 -30.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7412 -30.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5164 -31.7502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8869 -31.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0722 -31.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5887 -29.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3938 -29.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8109 -28.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5891 -27.7585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7653 -27.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 1 0 0 0 0 62 63 4 0 0 0 0 63 64 4 0 0 0 0 64 65 4 0 0 0 0 65 66 1 0 0 0 0 66 67 4 0 0 0 0 67 68 4 0 0 0 0 68 69 4 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 69 73 4 0 0 0 0 73 74 4 0 0 0 0 66 74 4 0 0 0 0 65 75 4 0 0 0 0 62 75 4 0 0 0 0 61 76 4 0 0 0 0 76 77 4 0 0 0 0 58 77 4 0 0 0 0 51 78 4 0 0 0 0 78 79 4 0 0 0 0 49 79 4 0 0 0 0 4 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 4 0 0 0 0 86 87 4 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 94 95 4 0 0 0 0 95 96 4 0 0 0 0 96 97 4 0 0 0 0 97 98 1 0 0 0 0 98 99 4 0 0 0 0 99100 4 0 0 0 0 100101 4 0 0 0 0 101102 1 0 0 0 0 102103 4 0 0 0 0 103104 4 0 0 0 0 104105 4 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 106108 1 0 0 0 0 105109 4 0 0 0 0 109110 4 0 0 0 0 102110 4 0 0 0 0 101111 4 0 0 0 0 98111 4 0 0 0 0 97112 4 0 0 0 0 112113 4 0 0 0 0 94113 4 0 0 0 0 87114 4 0 0 0 0 114115 4 0 0 0 0 85115 4 0 0 0 0 M END > 1,763 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1)C(=O)CNCc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1 > 1,576.92 > 1.80 > 21 > 10 > 8 > 48 $$$$ Mrv2206 07082205062D 122129 0 0 0 0 999 V2000 39.2404 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2404 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9549 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9549 -6.9430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.2404 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5259 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5259 -6.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.8114 -7.3555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.8114 -8.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5259 -8.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5259 -9.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0970 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0970 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8114 -5.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3825 -5.7055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3825 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6680 -4.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6680 -3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6680 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9536 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9536 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2391 -6.1180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2391 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9536 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9536 -8.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5246 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8101 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8101 -6.9430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0957 -5.7055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0957 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3812 -4.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3812 -3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3812 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6667 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6667 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9523 -6.1180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9523 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6667 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6667 -8.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2378 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5233 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5233 -6.9430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8088 -5.7055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8088 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0944 -4.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0944 -3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0944 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3799 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3799 -4.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6654 -6.1180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6654 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3799 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0944 -6.9430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3799 -8.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9510 -5.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9510 -4.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2835 -4.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5385 -3.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0535 -2.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3891 -2.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9042 -1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2397 -0.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7548 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9343 -0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0904 0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6054 1.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9410 2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7615 2.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0970 2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6845 3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2366 4.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9902 3.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7047 4.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7047 5.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4192 5.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1337 5.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8481 5.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5626 5.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8481 6.3804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1337 4.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4192 3.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9040 3.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2464 1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9108 0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3635 -3.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6184 -4.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.6693 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6693 -8.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.3838 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0983 -7.3555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.8127 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5272 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2809 -7.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8329 -7.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.6534 -7.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1383 -8.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9588 -8.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4437 -8.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.2642 -8.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5998 -7.9555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.7491 -9.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5696 -9.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0545 -9.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7190 -10.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2039 -11.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0289 -11.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2838 -12.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6164 -12.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6164 -13.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3309 -13.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3309 -14.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6164 -15.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6164 -15.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3309 -16.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.9019 -16.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.9019 -14.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9019 -13.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9490 -12.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.8985 -10.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4136 -10.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4204 -8.3475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.6134 -8.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 43 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 50 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 4 0 0 0 0 66 67 4 0 0 0 0 67 68 4 0 0 0 0 68 69 1 0 0 0 0 69 70 4 0 0 0 0 70 71 4 0 0 0 0 71 72 4 0 0 0 0 72 73 1 0 0 0 0 73 74 4 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 76 80 4 0 0 0 0 80 81 4 0 0 0 0 73 81 4 0 0 0 0 72 82 4 0 0 0 0 69 82 4 0 0 0 0 68 83 4 0 0 0 0 83 84 4 0 0 0 0 65 84 4 0 0 0 0 58 85 4 0 0 0 0 85 86 4 0 0 0 0 56 86 4 0 0 0 0 4 87 1 0 0 0 0 87 88 2 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 4 0 0 0 0 93 94 4 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 99101 1 0 0 0 0 101102 4 0 0 0 0 102103 4 0 0 0 0 103104 4 0 0 0 0 104105 1 0 0 0 0 105106 4 0 0 0 0 106107 4 0 0 0 0 107108 4 0 0 0 0 108109 1 0 0 0 0 109110 4 0 0 0 0 110111 4 0 0 0 0 111112 4 0 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 113115 1 0 0 0 0 112116 4 0 0 0 0 116117 4 0 0 0 0 109117 4 0 0 0 0 108118 4 0 0 0 0 105118 4 0 0 0 0 104119 4 0 0 0 0 119120 4 0 0 0 0 101120 4 0 0 0 0 94121 4 0 0 0 0 121122 4 0 0 0 0 92122 4 0 0 0 0 M END > 1,764 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1)C(=O)CNCc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1 > 1,676.06 > 1.80 > 22 > 10 > 8 > 52 $$$$ Mrv2206 07082205062D 129136 0 0 0 0 999 V2000 20.8335 -30.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0738 -29.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4153 -30.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5166 -31.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8582 -31.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0985 -31.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9972 -30.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4401 -31.7216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5414 -32.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8830 -33.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1233 -32.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6804 -31.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5791 -30.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2375 -30.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8194 -30.2595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7181 -29.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3765 -28.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1362 -29.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1610 -30.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4012 -30.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2999 -29.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7428 -30.9321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8441 -31.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6038 -32.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7051 -32.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9831 -30.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3247 -31.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4260 -31.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5650 -30.7858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4637 -29.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1221 -29.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8818 -29.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9066 -31.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1468 -30.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0456 -30.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4884 -31.4584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5897 -32.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3494 -32.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4507 -33.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7287 -31.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0703 -31.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1716 -32.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3106 -31.3122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2093 -30.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8677 -29.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6274 -30.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 -31.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8925 -31.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 -30.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -31.9847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 -32.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0950 -33.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1963 -33.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -31.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -32.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 -32.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 -31.8385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 -31.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 -30.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 -31.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 -29.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 -32.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -33.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -33.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 -34.3637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -34.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -35.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -36.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 -37.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 -37.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0767 -37.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 -38.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -39.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 -39.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -40.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 -40.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 -41.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 -42.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 -42.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 -42.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 -43.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -43.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 -43.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 -43.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -43.6682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -44.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 -42.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 -42.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -41.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 -39.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 -38.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -34.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 -33.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2763 -31.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3776 -32.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9348 -30.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6945 -31.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3529 -30.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1126 -31.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8194 -30.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4425 -31.1349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2462 -30.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8094 -31.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6131 -31.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1763 -31.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9800 -31.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2205 -30.9925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5432 -32.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3469 -32.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9101 -32.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6696 -33.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2328 -34.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0761 -35.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7980 -35.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4009 -34.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2109 -34.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7516 -34.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5615 -34.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8309 -35.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6408 -35.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1815 -34.8427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9101 -36.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2902 -35.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4802 -35.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0515 -34.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8659 -33.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3027 -33.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1209 -31.8946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2989 -31.8235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 43 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 50 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 57 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 4 0 0 0 0 64 65 4 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 4 0 0 0 0 73 74 4 0 0 0 0 74 75 4 0 0 0 0 75 76 1 0 0 0 0 76 77 4 0 0 0 0 77 78 4 0 0 0 0 78 79 4 0 0 0 0 79 80 1 0 0 0 0 80 81 4 0 0 0 0 81 82 4 0 0 0 0 82 83 4 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 84 86 1 0 0 0 0 83 87 4 0 0 0 0 87 88 4 0 0 0 0 80 88 4 0 0 0 0 79 89 4 0 0 0 0 76 89 4 0 0 0 0 75 90 4 0 0 0 0 90 91 4 0 0 0 0 72 91 4 0 0 0 0 65 92 4 0 0 0 0 92 93 4 0 0 0 0 63 93 4 0 0 0 0 4 94 1 0 0 0 0 94 95 2 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 4 0 0 0 0 100101 4 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 106108 1 0 0 0 0 108109 4 0 0 0 0 109110 4 0 0 0 0 110111 4 0 0 0 0 111112 1 0 0 0 0 112113 4 0 0 0 0 113114 4 0 0 0 0 114115 4 0 0 0 0 115116 1 0 0 0 0 116117 4 0 0 0 0 117118 4 0 0 0 0 118119 4 0 0 0 0 119120 1 0 0 0 0 120121 2 0 0 0 0 120122 1 0 0 0 0 119123 4 0 0 0 0 123124 4 0 0 0 0 116124 4 0 0 0 0 115125 4 0 0 0 0 112125 4 0 0 0 0 111126 4 0 0 0 0 126127 4 0 0 0 0 108127 4 0 0 0 0 101128 4 0 0 0 0 128129 4 0 0 0 0 99129 4 0 0 0 0 M END > 1,765 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1)C(=O)CNCc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1 > 1,775.19 > 1.79 > 23 > 10 > 8 > 56 $$$$ Mrv2206 07082205062D 29 31 0 0 0 0 999 V2000 -3.8939 -4.2616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -3.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 -3.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 -2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 -2.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 -1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 -1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 -2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 0.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 2 0 0 0 0 M RAD 1 28 2 M END > 1,766 > NC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(=N)NCCCN=[N]=N > 388.45 > 0 > 0 > 3 > 8 $$$$ Mrv2206 07082205062D 32 34 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 -2.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 -3.4463 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -3.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 -3.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -4.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 -4.8441 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -4.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 -5.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 -5.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 -6.2418 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 -7.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -6.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -5.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 9 28 1 0 0 0 0 28 29 1 0 0 0 0 5 30 4 0 0 0 0 30 31 2 0 0 0 0 30 32 4 0 0 0 0 2 32 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 32 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,767 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O > 523.18 > -3.83 > 14 > 8 > 3 > 8 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 2.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 3.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 4.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 5.3667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 4.4600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 4.6325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 2.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 16 21 4 0 0 0 0 12 21 4 0 0 0 0 11 22 4 0 0 0 0 8 22 4 0 0 0 0 7 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 5 25 4 0 0 0 0 25 26 4 0 0 0 0 2 26 4 0 0 0 0 M END > 1,768 > Cc1cnc2sc(-c3nnc(o3)-c3cccc(c3)C(F)(F)F)c(N)c2c1 > 376.36 > 3.59 > 4 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 2.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 3.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 4.2563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 3.3496 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7825 3.5220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 1.8646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 17 22 4 0 0 0 0 13 22 4 0 0 0 0 12 23 4 0 0 0 0 9 23 4 0 0 0 0 8 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 2 26 4 0 0 0 0 6 26 4 0 0 0 0 M END > 1,769 > Cc1ccnc2sc(-c3nnc(o3)-c3cccc(c3)C(F)(F)F)c(N)c12 > 376.36 > 3.59 > 4 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 23 26 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 2.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 3.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1105 3.8751 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 12 20 4 0 0 0 0 9 20 4 0 0 0 0 8 21 4 0 0 0 0 21 22 4 0 0 0 0 5 22 4 0 0 0 0 22 23 4 0 0 0 0 2 23 4 0 0 0 0 M END > 1,770 > Cc1ccc2c(N)c(sc2n1)-c1nnc(o1)-c1ccc(Cl)cc1 > 342.80 > 2.93 > 4 > 1 > 4 > 2 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 2.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 3.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 4.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 5.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 4 0 0 0 0 13 20 4 0 0 0 0 12 21 4 0 0 0 0 9 21 4 0 0 0 0 8 22 4 0 0 0 0 22 23 4 0 0 0 0 5 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 4 0 0 0 0 M END > 1,771 > Cc1ccc2c(N)c(sc2n1)-c1nnc(o1)-c1cccc(CN)c1 > 337.40 > 1.45 > 5 > 2 > 4 > 3 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 4.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 4.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 5.7023 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4307 6.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 6.0378 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1820 4.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 3.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 4 0 0 0 0 21 22 4 0 0 0 0 14 22 4 0 0 0 0 12 23 4 0 0 0 0 9 23 4 0 0 0 0 8 24 4 0 0 0 0 24 25 4 0 0 0 0 5 25 4 0 0 0 0 25 26 4 0 0 0 0 2 26 4 0 0 0 0 M CHG 2 18 1 20 -1 M END > 1,772 > Cc1ccc2c(N)c(sc2n1)-c1nnc(Cc2ccc(cc2)[N+]([O-])=O)o1 > 367.38 > 2.20 > 6 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 22 25 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 2.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 3.3902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 12 19 4 0 0 0 0 9 19 4 0 0 0 0 8 20 4 0 0 0 0 20 21 4 0 0 0 0 5 21 4 0 0 0 0 21 22 4 0 0 0 0 2 22 4 0 0 0 0 M END > 1,773 > Cc1ccc2c(N)c(sc2n1)-c1nnc(o1)-c1ccncc1 > 309.35 > 1.11 > 5 > 1 > 4 > 2 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 4.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 4.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 5.7023 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 4.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 3.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 14 20 4 0 0 0 0 12 21 4 0 0 0 0 9 21 4 0 0 0 0 8 22 4 0 0 0 0 22 23 4 0 0 0 0 5 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 4 0 0 0 0 M END > 1,774 > Cc1ccc2c(N)c(sc2n1)-c1nnc(Cc2ccc(F)cc2)o1 > 340.38 > 2.40 > 4 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 -1.1495 -6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -6.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 -6.5851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 -5.9177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 -5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 2 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 18 25 4 0 0 0 0 15 25 4 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 12 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 3 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 21 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,775 > Cc1[nH]ncc1P(O)(=O)OCC1OC(C(O)C1O)n1cnc2c1nc(N)[nH]c2=O > 427.31 > -3.98 > 10 > 6 > 4 > 5 $$$$ Mrv2206 07082205062D 16 17 0 0 0 0 999 V2000 2.2428 -2.5916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 7 13 4 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 6 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,776 > NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O > 220.23 > -1.39 > 4 > 4 > 2 > 3 $$$$ Mrv2206 07082205062D 4 3 0 0 0 0 999 V2000 1.2375 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M CHG 1 4 1 M END > 1,777 > NC(N)=[NH2+] > 60.08 > -1.24 > 2 > 3 > 0 > 0 $$$$ Mrv2206 07082205062D 30 34 0 0 0 0 999 V2000 5.3351 -3.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 -4.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 -5.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9062 -5.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9062 -6.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5736 -6.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 -7.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -7.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 -6.8721 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -5.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -4.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 -3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -4.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0483 -3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0483 -3.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -2.6747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 -1.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 -0.4452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 0.9759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3771 1.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 0.3947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 -1.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 -3.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9062 -3.9122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 4 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 20 27 4 0 0 0 0 27 28 4 0 0 0 0 18 28 4 0 0 0 0 16 29 1 0 0 0 0 12 29 1 0 0 0 0 11 30 4 0 0 0 0 2 30 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 30 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,778 > O=c1cc(nc([nH]1)C1CCCN(Cc2cn(cn2)-c2ncccn2)C1)-c1cccs1 > 419.51 > 1.67 > 6 > 1 > 5 > 5 $$$$ Mrv2206 07082205062D 9 8 0 0 0 0 999 V2000 -0.1914 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > 1,779 > NCCCCN=C(N)N > 130.19 > -1.23 > 4 > 3 > 0 > 4 $$$$ Mrv2206 07082205062D 52 57 0 0 0 0 999 V2000 -3.2118 -6.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 -5.6914 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6533 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 -4.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 -4.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 -2.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9457 -2.8900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1652 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4201 -1.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8681 -0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 -0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8062 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 -1.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3381 -1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 -1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 -2.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -1.4855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 -1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 -1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 -1.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 -1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2356 -1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 -1.4855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3790 -1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3790 -2.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0935 -1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8079 -1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5224 -1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2369 -1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9514 -1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0376 -0.6650 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.8446 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2571 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0107 -1.5435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9245 -2.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5376 -2.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1175 -2.5355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7050 -1.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 -4.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 -4.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -4.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -5.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 -5.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -5.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 41 46 1 0 0 0 0 38 46 1 0 0 0 0 5 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 47 52 4 0 0 0 0 2 52 4 0 0 0 0 M CHG 1 2 1 M END > 1,780 > C[n+]1ccc(CC2Sc3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCCC2SCC3NC(=O)NC23)c2ccccc12 > 751.98 > -1.56 > 7 > 4 > 6 > 21 $$$$ Mrv2206 07082205062D 47 52 0 0 0 0 999 V2000 -5.7470 -9.7088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1339 -10.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3493 -10.0059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7362 -10.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 -11.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 -11.7774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -11.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 -10.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -9.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 -9.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 -8.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 -7.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -7.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -6.3257 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -6.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -6.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 -8.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -8.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 -9.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 -10.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6923 -11.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8638 -12.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3054 -11.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 2 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 33 35 4 0 0 0 0 35 36 4 0 0 0 0 29 36 4 0 0 0 0 26 36 4 0 0 0 0 25 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 23 39 1 0 0 0 0 39 40 1 0 0 0 0 11 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 9 43 1 0 0 0 0 43 44 1 0 0 0 0 5 45 4 0 0 0 0 45 46 2 0 0 0 0 45 47 4 0 0 0 0 2 47 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 32 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 47 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,781 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(O)C1O > 708.43 > -5.06 > 18 > 10 > 6 > 10 $$$$ Mrv2206 07082205062D 51 56 0 0 0 0 999 V2000 -6.4100 -7.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5816 -7.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9685 -8.3595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 -9.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9246 -9.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9246 -10.2464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 -10.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6551 -9.8339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -9.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 -9.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -9.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 -8.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 -8.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 -7.6311 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -8.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -6.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -7.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -6.3257 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -6.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -6.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -10.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 -10.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 -10.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6001 -11.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5377 -8.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3223 -9.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3662 -8.0624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 2 0 0 0 0 34 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 1 0 0 0 0 37 39 4 0 0 0 0 39 40 4 0 0 0 0 33 40 4 0 0 0 0 30 40 4 0 0 0 0 29 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 27 43 1 0 0 0 0 43 44 1 0 0 0 0 11 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 9 47 1 0 0 0 0 47 48 1 0 0 0 0 5 49 4 0 0 0 0 49 50 2 0 0 0 0 49 51 4 0 0 0 0 2 51 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 36 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 51 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,782 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(O)C1O > 788.41 > -5.48 > 20 > 11 > 6 > 12 $$$$ Mrv2206 07082205062D 20 21 0 0 0 0 999 V2000 -0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 11 18 4 0 0 0 0 18 19 4 0 0 0 0 7 19 4 0 0 0 0 19 20 1 0 0 0 0 M END > 1,783 > NC(N)=NC(=O)c1nc(Cl)c(nc1N)N1CCCCC1 > 297.75 > 0.90 > 8 > 3 > 2 > 2 $$$$ Mrv2206 07082205062D 21 22 0 0 0 0 999 V2000 -2.1434 10.8911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 10.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 10.8911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 9.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.9411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 4.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 3.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 4.2187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 8.4161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 11 19 4 0 0 0 0 19 20 4 0 0 0 0 7 20 4 0 0 0 0 20 21 1 0 0 0 0 M END > 1,784 > NC(N)=NC(=O)c1nc(Cl)c(NCC2CCCO2)nc1N > 313.75 > -0.17 > 9 > 4 > 2 > 4 $$$$ Mrv2206 07082205062D 24 25 0 0 0 0 999 V2000 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 13 20 4 0 0 0 0 20 21 4 0 0 0 0 9 21 4 0 0 0 0 21 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 M END > 1,785 > CN1CCN(CCNc2nc(N)c(nc2Cl)C(=O)N=C(N)N)CC1 > 355.83 > -0.72 > 10 > 4 > 2 > 5 $$$$ Mrv2206 07082205062D 18 18 0 0 0 0 999 V2000 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 9 16 4 0 0 0 0 16 17 4 0 0 0 0 5 17 4 0 0 0 0 17 18 1 0 0 0 0 M END > 1,786 > NCCNc1nc(N)c(nc1Cl)C(=O)N=C(N)N > 272.70 > -1.39 > 9 > 5 > 1 > 4 $$$$ Mrv2206 07082205062D 19 20 0 0 0 0 999 V2000 -0.7145 8.4161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 8.4161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.2911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.9411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 11 17 4 0 0 0 0 17 18 4 0 0 0 0 7 18 4 0 0 0 0 18 19 1 0 0 0 0 M END > 1,787 > NC(N)=NC(=O)c1nc(Cl)c(nc1N)C1CCCC1 > 282.73 > 1.14 > 7 > 3 > 2 > 2 $$$$ Mrv2206 07082205062D 23 24 0 0 0 0 999 V2000 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 11 21 4 0 0 0 0 21 22 4 0 0 0 0 7 22 4 0 0 0 0 22 23 1 0 0 0 0 M END > 1,788 > NC(N)=NC(=O)c1nc(Cl)c(NCCc2ccccc2)nc1N > 333.78 > 1.42 > 8 > 4 > 2 > 5 $$$$ Mrv2206 07082205062D 24 25 0 0 0 0 999 V2000 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 11 22 4 0 0 0 0 22 23 4 0 0 0 0 7 23 4 0 0 0 0 23 24 1 0 0 0 0 M END > 1,789 > NC(N)=NC(=O)c1nc(Cl)c(NCCc2ccc(F)cc2)nc1N > 351.77 > 1.57 > 8 > 4 > 2 > 5 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 11 20 4 0 0 0 0 20 21 4 0 0 0 0 7 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > 1,790 > NC(N)=NC(=O)c1nc(Cl)c(NCc2ccccc2)nc1N > 319.75 > 1.14 > 8 > 4 > 2 > 4 $$$$ Mrv2206 07082205062D 23 24 0 0 0 0 999 V2000 -5.7158 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 2.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 1.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 16 20 4 0 0 0 0 11 21 4 0 0 0 0 21 22 4 0 0 0 0 7 22 4 0 0 0 0 22 23 1 0 0 0 0 M END > 1,791 > NC(N)=NC(=O)c1nc(Cl)c(NCCCn2ccnc2)nc1N > 337.77 > -0.62 > 9 > 4 > 2 > 6 $$$$ Mrv2206 07082205062D 23 24 0 0 0 0 999 V2000 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 11 21 4 0 0 0 0 21 22 4 0 0 0 0 7 22 4 0 0 0 0 22 23 1 0 0 0 0 M END > 1,792 > NC(N)=NC(=O)c1nc(Cl)c(NCCN2CCNCC2)nc1N > 341.80 > -1.11 > 10 > 5 > 2 > 5 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 -4.7229 -5.5330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4679 -4.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0200 -4.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -4.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -3.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -3.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 -2.8361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -2.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -1.8800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -3.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -4.0623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -4.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -5.0184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 15 23 4 0 0 0 0 18 23 4 0 0 0 0 11 24 4 0 0 0 0 24 25 4 0 0 0 0 7 25 4 0 0 0 0 25 26 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 17 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,793 > NC(N)=NC(=O)c1nc(Cl)c(NCCc2c[nH]c3ccccc23)nc1N > 372.82 > 1.52 > 8 > 5 > 3 > 5 $$$$ Mrv2206 07082205062D 23 24 0 0 0 0 999 V2000 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 13 20 4 0 0 0 0 11 21 4 0 0 0 0 21 22 4 0 0 0 0 7 22 4 0 0 0 0 22 23 1 0 0 0 0 M END > 1,794 > NC(N)=NC(=O)c1nc(Cl)c(Nc2ccc(F)c(F)c2)nc1N > 341.71 > 1.66 > 8 > 4 > 2 > 3 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 -2.6462 -6.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -5.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -5.6992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -4.9848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -4.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -4.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -2.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -1.4124 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -2.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -4.2703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 4 0 0 0 0 15 23 4 0 0 0 0 11 24 4 0 0 0 0 24 25 4 0 0 0 0 7 25 4 0 0 0 0 25 26 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 23 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,795 > NC(N)=NC(=O)c1nc(Cl)c(NCCc2nc3ccccc3[nH]2)nc1N > 373.81 > 0.73 > 9 > 5 > 3 > 5 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -6.0783 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 -6.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -4.9159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 6 14 4 0 0 0 0 4 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 2 17 4 0 0 0 0 17 18 1 0 0 0 0 M END > 1,796 > Cc1nc(Cc2cc(F)c(O)c(F)c2)c(O)n1C > 254.24 > 1.80 > 3 > 2 > 2 > 2 $$$$ Mrv2206 07082205062D 20 21 0 0 0 0 999 V2000 -0.6078 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -1.5563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -2.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -4.3985 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 -0.7221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -0.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 7 15 4 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 4 0 0 0 M END > 1,797 > CN1C(NC(Cc2cc(F)c(O)c(F)c2)C1=O)C=NO > 285.25 > 0.69 > 5 > 3 > 2 > 3 $$$$ Mrv2206 07082205062D 27 28 0 0 0 0 999 V2000 -1.6703 2.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 0.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -0.7481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -0.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 4 27 1 0 0 0 0 M END > 1,798 > CCCC1CC(N(C)C1)C(=O)NC(C(C)O)C1OC(SC)C(O)C(O)C1O > 406.54 > -0.32 > 7 > 5 > 2 > 7 $$$$ Mrv2206 07082205062D 5 4 0 0 0 0 999 V2000 1.2375 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > 1,799 > NN=C(N)N > 74.09 > -1.53 > 4 > 3 > 0 > 0 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -4.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 1,800 > CC1(C)CC(Cl)CC2(C)C(CC(O)C3CC(=O)NC3=O)C(=C)C(O)CC12 > 383.91 > 1.37 > 4 > 3 > 3 > 3 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 2.5645 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 3 11 4 0 0 0 0 7 11 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 10 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,801 > ONc1ncnc2nc[nH]c12 > 151.13 > -0.24 > 5 > 3 > 2 > 1 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 -0.1842 11.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 10.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 11.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 10.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 9.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 9.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 10.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 15 19 4 0 0 0 0 14 20 4 0 0 0 0 20 21 4 0 0 0 0 11 21 4 0 0 0 0 21 22 1 0 0 0 0 10 23 4 0 0 0 0 23 24 4 0 0 0 0 7 24 4 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 2 29 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 18 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,802 > CC1(C)CC(CC(C)(C)N1)Oc1ccc(nn1)-c1ccc(cc1O)-c1cn[nH]c1 > 393.49 > 1.80 > 6 > 3 > 4 > 4 $$$$ Mrv2206 07082205062D 31 35 0 0 0 0 999 V2000 -0.6880 -4.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -4.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -5.1170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 -5.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 -6.5147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -7.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 -7.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6459 -6.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -6.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -5.4600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -4.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -4.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -5.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 -5.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 7 15 4 0 0 0 0 6 16 4 0 0 0 0 16 17 4 0 0 0 0 3 17 4 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 24 25 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 M END > 1,803 > Clc1cccnc1N(C1CCCNC1)C(=O)c1ccc(cc1)-n1nnc2cccnc12 > 433.90 > 3.27 > 6 > 1 > 5 > 4 $$$$ Mrv2206 07082205062D 31 35 0 0 0 0 999 V2000 5.4623 0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 -0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 -1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -1.5884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 -2.4134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 -2.6683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -3.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -1.2864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -1.2864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 2 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 18 24 1 0 0 0 0 17 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 15 28 4 0 0 0 0 28 29 4 0 0 0 0 11 29 4 0 0 0 0 10 30 4 0 0 0 0 30 31 4 0 0 0 0 3 31 4 0 0 0 0 8 31 4 0 0 0 0 M END > 1,804 > CCc1nc(C)cn2nc(cc12)-c1cc(=O)n2cc(cc(C)c2n1)C1CCN(C)CC1 > 416.53 > 2.11 > 5 > 0 > 5 > 3 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 3.6791 9.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 8.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 8.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 7.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 7.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 6.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 1.8053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 4.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 8.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 8.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 16 20 4 0 0 0 0 15 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 2 0 0 0 0 22 24 4 0 0 0 0 13 24 4 0 0 0 0 12 25 1 0 0 0 0 8 25 1 0 0 0 0 6 26 4 0 0 0 0 26 27 4 0 0 0 0 3 27 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 24 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,805 > CNc1ncc(CN2CCCC(C2)c2nc(cc(=O)[nH]2)-c2cccs2)cn1 > 382.49 > 1.16 > 6 > 2 > 4 > 5 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 4.9502 2.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7938 1.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 0.3508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 -1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 -0.9613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 0.2691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 2.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 5 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 10 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,806 > Clc1ccc2NC(=O)CN=C(c3ccc[nH]3)c2c1 > 259.69 > 2.21 > 2 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 12 11 0 0 0 0 999 V2000 1.6500 4.2868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 1,807 > NCCS(=O)(=O)CC(N)C(O)=O > 196.22 > -5.41 > 6 > 3 > 0 > 5 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 0.8085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 8 18 4 0 0 0 0 18 19 4 0 0 0 0 5 19 4 0 0 0 0 19 20 4 0 0 0 0 2 20 4 0 0 0 0 M END > 1,808 > Cc1ccc2c(N)c(sc2n1)C(=O)Nc1ccncc1 > 284.34 > 1.96 > 4 > 2 > 3 > 2 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 2.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 3.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 3.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 4.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 5.3667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 4.4600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 4.6325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 17 22 4 0 0 0 0 13 22 4 0 0 0 0 12 23 4 0 0 0 0 9 23 4 0 0 0 0 8 24 4 0 0 0 0 24 25 4 0 0 0 0 5 25 4 0 0 0 0 25 26 4 0 0 0 0 2 26 4 0 0 0 0 M END > 1,809 > Cc1ccc2c(N)c(sc2n1)-c1nnc(o1)-c1cccc(c1)C(F)(F)F > 376.36 > 3.21 > 4 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 0.4161 -5.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -4.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -2.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 -2.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 -2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 -3.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7112 -4.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8954 -4.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 -3.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -4.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 18 27 4 0 0 0 0 9 27 4 0 0 0 0 13 27 4 0 0 0 0 5 28 4 0 0 0 0 28 29 4 0 0 0 0 2 29 4 0 0 0 0 M END > 1,810 > Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc1ccc(C)cc1 > 392.50 > 3.59 > 3 > 2 > 4 > 4 $$$$ Mrv2206 07082205062D 33 36 0 0 0 0 999 V2000 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 -4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 -4.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 20 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 17 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 4 33 1 0 0 0 0 13 33 1 0 0 0 0 M END > 1,811 > CN(C)C1C2CC3C(=C(O)c4c(O)ccc(Cl)c4C3(C)O)C(=O)C2(O)C(O)=C(C(N)=O)C1=O > 478.88 > -3.23 > 9 > 6 > 4 > 2 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 6 14 4 0 0 0 0 5 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 2 23 4 0 0 0 0 16 23 4 0 0 0 0 M END > 1,812 > Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O > 318.24 > 1.85 > 8 > 6 > 3 > 1 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 -1.1495 -6.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -6.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 -6.5851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 -5.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 -5.2503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 2 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 18 25 4 0 0 0 0 15 25 4 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 12 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 3 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 21 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,813 > Cc1[nH]cnc1P(O)(=O)OCC1OC(C(O)C1O)n1cnc2c1nc(N)[nH]c2=O > 427.31 > -5.80 > 10 > 6 > 4 > 5 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 14 25 1 0 0 0 0 8 25 1 0 0 0 0 25 26 1 0 0 0 0 6 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > 1,814 > CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CF)=CCC3N)C2O)OCC1(C)O > 450.51 > -3.32 > 11 > 7 > 3 > 6 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 3.2955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 3.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 4.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 4.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 3.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 2.1394 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7831 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 17 18 1 0 0 0 0 5 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 2 24 4 0 0 0 0 M CHG 2 2 1 17 1 M END > 1,815 > C[n+]1c(CC=Cc2cc[n+](C)c3ccccc23)sc2ccccc12 > 332.46 > -3.85 > 0 > 0 > 4 > 3 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 5.6764 1.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 1.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 1.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5343 1.6492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2488 1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2488 0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9633 1.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6777 1.2367 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4314 1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6029 2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3876 2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5591 3.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3437 3.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9568 3.1440 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 14.7414 3.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7853 2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3984 1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2268 0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4422 0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8291 1.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0006 2.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9834 0.9591 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5709 0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8259 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2738 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4669 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2119 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7640 0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 12 22 4 0 0 0 0 17 22 4 0 0 0 0 10 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 9 29 4 0 0 0 0 M CHG 2 9 1 15 1 M END > 1,816 > COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc2ccccc12 > 407.53 > -5.61 > 2 > 1 > 4 > 7 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -2.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 -3.0048 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -3.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -2.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -3.7894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -4.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -4.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -5.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 -4.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 -4.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 17 21 4 0 0 0 0 21 22 1 0 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 9 25 1 0 0 0 0 25 26 1 0 0 0 0 5 27 4 0 0 0 0 27 28 2 0 0 0 0 27 29 4 0 0 0 0 2 29 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 29 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,817 > Nc1nccn1P(O)(=O)OCC1OC(C(O)C1O)n1cnc2c1nc(N)[nH]c2=O > 428.30 > -5.59 > 11 > 6 > 4 > 5 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -3.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -3.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -2.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 2 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 2 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 14 24 4 0 0 0 0 4 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 2 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 28 32 1 0 0 0 0 M CHG 1 14 1 M STY 2 1 DAT 2 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 12 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,818 > Cc1cc2nc3c([nH]c(=O)[nH]c3=O)[n+](CCCCCCC(O)=O)c2cc1NC1CCCC1 > 440.52 > -0.87 > 6 > 4 > 4 > 9 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 2 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 2 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 14 24 4 0 0 0 0 4 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 2 26 4 0 0 0 0 26 27 1 0 0 0 0 M CHG 1 14 1 M STY 2 1 DAT 2 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 12 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,819 > Cc1cc2nc3c([nH]c(=O)[nH]c3=O)[n+](CCCc3ccccc3)c2cc1C > 361.42 > 0.38 > 3 > 2 > 4 > 4 $$$$ Mrv2206 07082205062D 34 37 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 2 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 2 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 6 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 14 31 4 0 0 0 0 4 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 2 33 4 0 0 0 0 33 34 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,820 > Cc1cc2nc3c(nc(=O)[nH]c3=O)n(CCN(CCCC(O)=O)Cc3ccccc3)c2cc1C > 461.52 > 0.62 > 8 > 2 > 4 > 9 $$$$ Mrv2206 07082205062D 16 17 0 0 0 0 999 V2000 2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -4.9159 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 4 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 6 12 4 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 1,821 > CN1C(C)=NC(=Cc2cccc(Br)c2)C1=O > 279.14 > 2.02 > 2 > 0 > 2 > 1 $$$$ Mrv2206 07082205062D 22 22 0 0 0 0 999 V2000 -0.1467 4.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 3.1768 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 3.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 3.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -1.5764 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -1.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -1.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 -2.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -2.9975 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 -3.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 -3.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 -2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 1,822 > OC1C(O)C(OP(O)(=O)OP(O)(O)=O)OC1COP(O)(O)=O > 390.07 > -2.97 > 11 > 7 > 1 > 7 $$$$ Mrv2206 07082205062D 36 38 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -2.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 -3.0048 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -3.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -2.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -3.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 -3.9609 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 -4.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -4.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 -3.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 -1.1584 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 -0.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9397 -1.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -1.9983 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.8465 -1.1779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 -2.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5807 -2.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 22 32 1 0 0 0 0 9 32 1 0 0 0 0 32 33 1 0 0 0 0 5 34 4 0 0 0 0 34 35 2 0 0 0 0 34 36 4 0 0 0 0 2 36 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 36 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,823 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(O)(=O)OP(O)(O)=O)C(OP(O)(=O)OP(O)(O)=O)C1O > 603.16 > -3.80 > 16 > 9 > 3 > 10 $$$$ Mrv2206 07082205062D 12 11 0 0 0 0 999 V2000 -1.6204 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 1,824 > NC(N)=NCCCCN=C(N)N > 172.24 > -1.62 > 6 > 4 > 0 > 5 $$$$ Mrv2206 07082205062D 13 12 0 0 0 0 999 V2000 1.0461 3.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 3.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 0.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 1,825 > NC(N)=NCCCCCN=C(N)N > 186.26 > -1.18 > 6 > 4 > 0 > 6 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 8 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 4 0 0 0 0 28 29 4 0 0 0 0 21 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 7 31 4 0 0 0 0 31 32 4 0 0 0 0 4 32 4 0 0 0 0 M CHG 1 25 1 M END > 1,826 > CN(C)c1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(cc3oc2c1)=[N+](C)C > 431.47 > -0.29 > 6 > 2 > 4 > 3 $$$$ Mrv2206 07082205062D 12 12 0 0 0 0 999 V2000 0.0000 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 3.3000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 M CHG 2 4 -1 7 1 M END > 1,827 > [O-]S(=O)(=O)CC[NH+]1CCOCC1 > 195.23 > -2.49 > 4 > 1 > 1 > 3 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 4.0444 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 -1.2157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 -0.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 -1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -1.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -0.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0457 -0.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8303 -0.1358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3152 -0.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1357 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4713 -1.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9863 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1659 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8303 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0457 -1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 4 0 0 0 0 10 18 4 0 0 0 0 18 19 4 0 0 0 0 7 19 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 11 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,828 > CN(C)CCOc1ccc2[nH]c3ccccc3c2c1 > 254.33 > 2.95 > 2 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 4.0444 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 -1.2157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 -0.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 -1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -1.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -0.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0457 -0.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8303 -0.1358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3152 -0.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1357 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4713 -1.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9863 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1659 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8303 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0457 -1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 4 0 0 0 0 10 18 4 0 0 0 0 18 19 4 0 0 0 0 7 19 4 0 0 0 0 M END > 1,829 > CN(C)CCOc1ccc2oc3ccccc3c2c1 > 255.32 > 3.01 > 2 > 0 > 3 > 4 $$$$ Mrv2206 07082205062D 17 19 0 0 0 0 999 V2000 -0.7431 -2.7157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 -2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 -2.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 -2.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -0.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5179 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 16 17 4 0 0 0 0 5 17 4 0 0 0 0 M END > 1,830 > NCCOc1ccc2oc3ccccc3c2c1 > 227.26 > 2.20 > 2 > 1 > 3 > 3 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 0.0768 -2.3215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 2 0 0 0 0 11 13 4 0 0 0 0 3 13 4 0 0 0 0 6 13 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 10 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,831 > NCc1c[nH]c2nc(N)[nH]c(=O)c12 > 179.18 > -1.21 > 4 > 4 > 2 > 1 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 2.6832 -1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 -0.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7451 -0.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 0.8593 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1561 1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 3.6702 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3189 4.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 4.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 4.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 2.1942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 8 18 4 0 0 0 0 13 18 4 0 0 0 0 6 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 5 25 4 0 0 0 0 M CHG 2 5 1 11 1 M END > 1,832 > CC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc2ccccc12 > 348.46 > -4.65 > 1 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 13 17 4 0 0 0 0 17 18 4 0 0 0 0 10 18 4 0 0 0 0 9 19 4 0 0 0 0 5 19 4 0 0 0 0 19 20 1 0 0 0 0 M CHG 1 19 1 M END > 1,833 > CN(C)c1ccc(cc1)-c1sc2cc(C)ccc2[n+]1C > 283.41 > 0.37 > 1 > 0 > 3 > 2 $$$$ Mrv2206 07082205062D 22 25 0 0 0 0 999 V2000 2.3861 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 0.8593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 3.6702 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3189 4.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 4.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 4.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 2.1942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 4 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 5 15 4 0 0 0 0 10 15 4 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 2 22 1 0 0 0 0 M CHG 1 8 1 M END > 1,834 > CN1C(Sc2ccccc12)=Cc1cc[n+](C)c2ccccc12 > 305.42 > 0.63 > 1 > 0 > 4 > 1 $$$$ Mrv2206 07082205062D 38 42 0 0 0 0 999 V2000 13.9847 4.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1826 3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2779 2.9887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1742 2.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5595 2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7756 2.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8226 1.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6534 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2682 0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0520 0.2981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2212 1.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0051 1.3628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2508 -0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4258 -0.3888 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6258 -0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8973 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 -0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4698 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 1.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5821 2.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 2.2927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2397 1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9347 1.0240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 3.8423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8337 4.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 4.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 5.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9262 5.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6586 6.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 6.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 6.4014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0856 6.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8142 5.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4289 5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8940 4.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 25 26 4 0 0 0 0 17 26 4 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 2 38 1 0 0 0 0 M CHG 1 15 1 M END > 1,835 > O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCCNCCCO1)nc5n4)nc3n2 > 517.57 > 2.44 > 9 > 4 > 5 > 0 $$$$ Mrv2206 07082205062D 37 41 0 0 0 0 999 V2000 7.0276 3.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3353 3.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 3.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5582 2.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2506 1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2082 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 0.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -0.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0464 0.7623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 0.0207 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6764 -0.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 1.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 3.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 3.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 3.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 2.4835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 2.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 1.2095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 3.6827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 4.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 4.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 4.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 5.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0354 6.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 5.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4624 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1548 5.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 4.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 4.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 25 26 4 0 0 0 0 17 26 4 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 32 1 4 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 2 37 1 0 0 0 0 M CHG 1 15 1 M END > 1,836 > O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCC=CCCO1)nc5n4)nc3n2 > 500.54 > 3.78 > 8 > 3 > 5 > 0 $$$$ Mrv2206 07082205062D 29 33 0 0 0 0 999 V2000 2.6867 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 -2.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -2.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3536 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0681 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7825 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4970 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4970 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2115 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9259 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6404 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9259 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2115 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7825 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0681 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3536 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 -2.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -4.8229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 -3.8404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 2 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 13 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 11 23 4 0 0 0 0 23 24 4 0 0 0 0 7 24 4 0 0 0 0 6 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 4 28 4 0 0 0 0 28 29 4 0 0 0 0 2 29 4 0 0 0 0 M END > 1,837 > CN1CCN(CC1)c1ccc2nc(cc(=O)n2c1)-c1cc(F)c2nc(C)cn2c1 > 392.44 > 0.52 > 5 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 6 5 0 0 0 0 999 V2000 2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > 1,838 > CCN=C(N)N > 87.13 > -0.66 > 3 > 2 > 0 > 1 $$$$ Mrv2206 07082205062D 58 59 0 0 0 0 999 V2000 11.8603 13.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7854 12.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4594 11.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3846 11.0657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6356 10.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9615 11.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0364 12.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2125 10.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5385 11.3251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6134 12.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9393 12.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0142 13.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7895 10.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1154 11.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1903 12.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3665 11.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6924 11.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7673 12.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 12.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 13.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9434 11.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 10.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2693 11.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 11.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 11.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 10.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 10.5913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 9.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 9.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 8.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 11.3402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 11.9007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0586 10.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8076 10.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8825 11.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4817 10.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2306 10.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3055 11.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6315 12.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7064 12.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9047 10.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6537 10.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7286 11.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3277 10.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0767 10.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1516 11.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9006 11.7143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4775 11.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2529 9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5039 9.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3435 8.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5243 8.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1217 7.4064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5440 6.6977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9664 5.9890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1784 8.8754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7838 9.4359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 2 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 26 33 1 0 0 0 0 4 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 45 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 2 0 0 0 0 53 57 1 0 0 0 0 57 58 2 0 0 0 0 51 58 1 0 0 0 0 M RAD 2 30 2 55 2 M END > 1,839 > CCCN(CC(=O)CN(CCC)CC(=O)CN(CCC)C(=O)CNCc1cn(N=[N]=N)nn1)CC(=O)CN(CCC)CC(=O)N(CC(N)=O)Cc1cn(N=[N]=N)nn1 > 815.95 > 0 > 0 > 2 > 32 $$$$ Mrv2206 07082205062D 50 55 0 0 0 0 999 V2000 -8.4260 5.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7115 5.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7115 6.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9970 7.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2826 6.8056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5681 7.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5681 8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 8.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 8.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 7.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 7.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 8.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 8.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 7.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 7.4591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 6.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 6.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 6.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 6.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 6.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 7.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 5.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 7.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 5.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 4.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 5.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 5.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 4.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 5.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6433 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 5.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0722 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7867 5.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 5.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 6.3030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 6.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 6.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 6.9632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 7.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 6.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2826 5.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9970 5.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 20 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 25 37 4 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 37 42 4 0 0 0 0 18 42 4 0 0 0 0 17 43 4 0 0 0 0 43 44 4 0 0 0 0 15 44 4 0 0 0 0 44 45 4 0 0 0 0 12 45 4 0 0 0 0 11 46 4 0 0 0 0 46 47 4 0 0 0 0 9 47 4 0 0 0 0 47 48 4 0 0 0 0 6 48 4 0 0 0 0 5 49 1 0 0 0 0 49 50 1 0 0 0 0 2 50 1 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 16 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 46 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,840 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2[nH]c(nc2c1)-c1cc(c(OCCCC(=O)NCCCN)c(c1)C(C)(C)C)C(C)(C)C > 678.93 > 5.94 > 7 > 4 > 6 > 13 $$$$ Mrv2206 07082205062D 32 34 0 0 0 0 999 V2000 3.9934 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -2.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -3.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 -4.5568 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -4.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -4.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -5.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -5.9545 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 -5.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -6.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -6.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -7.3522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -8.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -7.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 -7.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -2.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > 1,841 > CNc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O > 521.21 > -5.12 > 14 > 7 > 3 > 9 $$$$ Mrv2206 07082205062D 44 48 0 0 0 0 999 V2000 -5.3907 -11.9007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9782 -11.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3907 -10.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 -11.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 -10.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 -10.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -9.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 -9.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 -8.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 -7.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -7.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -6.3257 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -6.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -6.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 -8.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -8.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 -9.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 -10.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -11.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 -11.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 -11.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 27 33 4 0 0 0 0 24 33 4 0 0 0 0 23 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 21 36 1 0 0 0 0 36 37 1 0 0 0 0 9 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 7 40 1 0 0 0 0 40 41 1 0 0 0 0 6 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 4 44 1 0 0 0 0 M END > 1,842 > NC(=O)C1=CN(C=CC1)C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c(N)ncnc23)C(O)C1O > 665.45 > -6.23 > 16 > 8 > 5 > 11 $$$$ Mrv2206 07082205062D 30 32 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -2.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -3.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 -4.5568 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -4.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -4.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -5.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -5.9545 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 -5.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -6.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -6.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -7.3522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -8.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -7.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 -7.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 11 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 1,843 > Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)CC1O > 491.18 > -4.73 > 13 > 6 > 3 > 8 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -2.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -3.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -4.1152 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -4.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 -3.8603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 -4.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 -5.0714 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -5.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0752 -4.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -2.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6808 -2.2689 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -1.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -3.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4345 -1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 24 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 1,844 > Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C1O > 507.26 > -6.08 > 14 > 6 > 3 > 8 $$$$ Mrv2206 07082205062D 44 48 0 0 0 0 999 V2000 -2.9157 -13.3296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -12.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 -12.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 -11.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 -11.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 -11.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 -10.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 -10.4717 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5032 -9.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 -9.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 -8.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 -7.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -7.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -6.3257 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -6.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -6.4119 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -4.3528 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 -8.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -8.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 -9.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 -10.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -11.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 29 35 4 0 0 0 0 26 35 4 0 0 0 0 25 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 23 38 1 0 0 0 0 38 39 1 0 0 0 0 11 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 0 0 0 0 8 44 4 0 0 0 0 4 44 4 0 0 0 0 M CHG 4 8 1 16 -1 20 -1 26 1 M STY 1 1 DAT M SAL 1 1 28 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,845 > NC(=O)c1ccc[n+](c1)C1OC(COP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)[n+]2c[nH]c3c(N)ncnc23)C(O)C1O > 663.43 > -11.99 > 14 > 7 > 5 > 11 $$$$ Mrv2206 07082205062D 29 31 0 0 0 0 999 V2000 -1.8050 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -1.9311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -2.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 -3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 -2.8872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 -2.2741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 -2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 -3.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -0.1215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5179 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8769 -2.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 -3.2303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -3.8434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1740 -3.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 -2.8872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7261 -4.2849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5330 -4.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 4 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 4 0 0 0 17 26 4 0 0 0 0 26 27 4 0 0 0 0 14 27 4 0 0 0 0 27 28 4 0 0 0 0 12 28 4 0 0 0 0 28 29 4 0 0 0 0 9 29 4 0 0 0 0 M END > 1,846 > CN=C(N)NN=C(C)c1ccc2sc3ccc(cc3c2c1)C(C)=NNC(N)=NC > 408.53 > 2.07 > 8 > 4 > 3 > 4 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 0.6159 -2.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 -2.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -0.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 0.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -1.0479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8348 -0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6418 0.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8967 0.8644 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3447 1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7037 1.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9586 1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7656 1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3176 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0627 0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2557 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5179 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -2.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 2 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 11 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 8 25 4 0 0 0 0 25 26 4 0 0 0 0 6 26 4 0 0 0 0 26 27 4 0 0 0 0 3 27 4 0 0 0 0 M CHG 1 15 1 M STY 1 1 DAT M SAL 1 1 7 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,847 > COc1ccc2[nH]c3c(ncn(CCC[NH+](C)C4CCCCC4)c3=O)c2c1 > 369.49 > 2.50 > 3 > 2 > 4 > 6 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 4 0 0 0 0 21 22 4 0 0 0 0 9 22 4 0 0 0 0 14 22 4 0 0 0 0 7 23 4 0 0 0 0 3 23 4 0 0 0 0 M END > 1,848 > COc1cccc(Nc2cc(C)nc3ccc(cc23)C(N)=N)c1 > 306.37 > 2.46 > 5 > 3 > 3 > 4 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 3.2352 -1.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 -1.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 -0.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7451 -0.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 0.8593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 3.6702 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3189 4.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 4.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 4.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 2.1942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 4 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 9 19 4 0 0 0 0 14 19 4 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 6 26 1 0 0 0 0 M CHG 1 12 1 M END > 1,849 > CNC(=O)CN1C(Sc2ccccc12)=Cc1cc[n+](C)c2ccccc12 > 362.47 > -0.48 > 2 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 52 60 0 0 0 0 999 V2000 0.0166 -5.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 -4.5244 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6999 -4.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -3.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 -2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 -0.1095 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.3548 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1356 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3109 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 3.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 4.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 4.5246 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0038 5.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 4.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 0.0570 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3423 0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -4.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 10 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 18 22 4 0 0 0 0 21 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 24 30 4 0 0 0 0 23 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 1 0 0 0 0 38 40 4 0 0 0 0 40 41 4 0 0 0 0 35 41 4 0 0 0 0 34 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 6 45 4 0 0 0 0 45 46 4 0 0 0 0 42 46 4 0 0 0 0 33 47 1 0 0 0 0 47 48 2 0 0 0 0 31 48 1 0 0 0 0 9 49 1 0 0 0 0 49 50 2 0 0 0 0 7 50 1 0 0 0 0 5 51 4 0 0 0 0 51 52 4 0 0 0 0 2 52 4 0 0 0 0 M CHG 4 2 1 14 1 27 1 38 1 M STY 2 1 DAT 2 DAT M SAL 1 1 22 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 46 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,850 > C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2 > 678.84 > -9.42 > 2 > 2 > 9 > 4 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 0.7145 9.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.9411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 1.6153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -0.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 0.1633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.2911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.9411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 16 20 4 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 10 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 6 26 4 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 2 29 1 0 0 0 0 M END > 1,851 > Fc1cc(N2CC(CNc3ccon3)OC2=O)c(F)c(F)c1N1CCC(=O)C=C1 > 408.34 > 2.55 > 6 > 1 > 4 > 5 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -5.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -5.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -6.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -6.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 -9.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1859 -10.4078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -11.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -11.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7477 -12.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 -13.1565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -12.8209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 -12.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -8.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 -7.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 20 24 4 0 0 0 0 16 25 4 0 0 0 0 25 26 4 0 0 0 0 13 26 4 0 0 0 0 12 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 9 29 4 0 0 0 0 8 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 6 32 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 23 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,852 > CC(=O)NCC1CN(C(=O)O1)c1ccc(c(F)c1)-c1ccc(CNCc2cn[nH]n2)cc1 > 438.46 > 1.29 > 6 > 3 > 4 > 8 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 -10.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -10.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -11.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 -12.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1724 -10.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -9.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4024 -8.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -6.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -5.5632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 13 22 4 0 0 0 0 22 23 4 0 0 0 0 10 23 4 0 0 0 0 23 24 1 0 0 0 0 9 25 4 0 0 0 0 25 26 4 0 0 0 0 6 26 4 0 0 0 0 5 27 4 0 0 0 0 2 27 4 0 0 0 0 M END > 1,853 > Cn1nnc(n1)-c1ccc(cn1)-c1ccc(cc1F)N1CC(CO)OC1=O > 370.34 > 2.12 > 7 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 48 54 0 0 0 0 999 V2000 -5.6702 -9.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 -10.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 -9.8336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6594 -10.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8310 -11.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -11.6051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 -11.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 -10.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 -9.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -8.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 -8.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6808 -8.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -7.5356 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -7.6219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -7.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -6.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 -6.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 -5.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -5.4957 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5867 -4.8826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -5.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -4.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -6.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 -6.6382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -9.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 -10.1117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 -11.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 -12.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2287 -10.8955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 2 0 0 0 0 33 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 1 0 0 0 0 36 38 4 0 0 0 0 38 39 4 0 0 0 0 32 39 4 0 0 0 0 29 39 4 0 0 0 0 28 40 1 0 0 0 0 25 40 1 0 0 0 0 40 41 1 0 0 0 0 20 42 4 0 0 0 0 17 42 4 0 0 0 0 42 43 1 0 0 0 0 12 44 1 0 0 0 0 9 44 1 0 0 0 0 44 45 1 0 0 0 0 5 46 4 0 0 0 0 46 47 2 0 0 0 0 46 48 4 0 0 0 0 2 48 4 0 0 0 0 M CHG 1 20 1 M STY 2 1 DAT 2 DAT M SAL 1 1 35 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 48 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,854 > Nc1n(cc[n+]1P(O)(=O)OC1COC(C1O)n1cnc2c1nc(N)[nH]c2=O)P(O)(=O)OC1COC(C1O)n1cnc2c1nc(N)[nH]c2=O > 714.47 > -6.19 > 17 > 9 > 7 > 8 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -2.3145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -3.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 -2.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -2.2282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 12 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 4 0 0 0 0 20 21 2 0 0 0 0 20 22 4 0 0 0 0 2 22 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 22 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,855 > Nc1nc2n(cnc2c(=O)[nH]1)C1OCC(OP(O)(O)=O)C1O > 333.20 > -2.63 > 9 > 5 > 3 > 3 $$$$ Mrv2206 07082205062D 37 40 0 0 0 0 999 V2000 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 27 33 4 0 0 0 0 33 34 4 0 0 0 0 24 34 4 0 0 0 0 8 35 4 0 0 0 0 35 36 4 0 0 0 0 5 36 4 0 0 0 0 36 37 4 0 0 0 0 2 37 4 0 0 0 0 M END > 1,856 > Cc1ccc2ccc(NC(=O)OCCCNCCCOC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1 > 503.56 > 3.23 > 9 > 3 > 4 > 12 $$$$ Mrv2206 07082205062D 29 31 0 0 0 0 999 V2000 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 -3.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 -2.9158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -4.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 -4.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 -3.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 20 27 4 0 0 0 0 16 27 4 0 0 0 0 15 28 4 0 0 0 0 12 28 4 0 0 0 0 11 29 4 0 0 0 0 7 29 4 0 0 0 0 M END > 1,857 > CC(C)NC(=N)c1cccc(c1)-c1ccc(o1)-c1cccc(c1)C(=N)NC(C)C > 388.51 > 4.19 > 4 > 4 > 3 > 6 $$$$ Mrv2206 07082205062D 33 35 0 0 0 0 999 V2000 -1.3458 -6.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 -5.4390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 -5.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -4.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 -4.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 -3.3504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 -2.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -2.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 -2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 0.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 22 31 4 0 0 0 0 18 31 4 0 0 0 0 17 32 4 0 0 0 0 14 32 4 0 0 0 0 13 33 4 0 0 0 0 9 33 4 0 0 0 0 M END > 1,858 > CN(C)CCNC(=N)c1cccc(c1)-c1ccc(o1)-c1cccc(c1)C(=N)NCCN(C)C > 446.60 > 2.68 > 6 > 4 > 3 > 10 $$$$ Mrv2206 07082205062D 22 24 0 0 1 0 999 V2000 -2.2252 4.0641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 3.2795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1633 3.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 2.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 1.7103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2054 0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 1.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 1.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 2.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 4 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 1,859 > N[C@@H]1CC(N)[C@@H](OCn2cnc3c2nc[nH]c3=O)C(O)C1O > 310.31 > -4.06 > 8 > 5 > 3 > 3 $$$$ Mrv2206 07082205062D 17 18 0 0 1 0 999 V2000 -0.7145 9.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 8.4161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.7661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 5.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.7036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 4.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 3.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 4.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 8.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 4 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 1,860 > N[C@@H]1CC(N)[C@@H](OCn2ccnc2)C(O)C1O > 242.28 > -2.65 > 6 > 4 > 2 > 3 $$$$ Mrv2206 07082205062D 17 18 0 0 1 0 999 V2000 -0.7145 9.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 8.4161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.7661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 5.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.7036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 4.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 3.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 4.2187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 8.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 4 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 1,861 > N[C@@H]1CC(N)[C@@H](OCn2ccnn2)C(O)C1O > 243.27 > -2.70 > 7 > 4 > 2 > 3 $$$$ Mrv2206 07082205062D 17 18 0 0 1 0 999 V2000 -0.7145 9.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 8.4161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.7661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 5.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.7036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 4.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 3.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 4.2187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 8.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 4 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 1,862 > N[C@@H]1CC(N)[C@@H](OCn2cncn2)C(O)C1O > 243.27 > -3.01 > 7 > 4 > 2 > 3 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -2.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -3.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -2.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 1,863 > Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O > 267.25 > -2.09 > 8 > 4 > 3 > 2 $$$$ Mrv2206 07082205062D 56 59 0 0 0 0 999 V2000 18.5762 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 40 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 36 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 27 54 4 0 0 0 0 35 54 4 0 0 0 0 25 55 4 0 0 0 0 55 56 4 0 0 0 0 22 56 4 0 0 0 0 M END > 1,865 > CC(C)C(NC(=O)C(CO)NC(=O)CCCN)C(=O)NCc1ccc(Nc2c3ccccc3nc3c(cccc23)C(=O)NC(CCCNC(N)=N)C(N)=O)cc1 > 769.91 > -0.75 > 12 > 11 > 4 > 20 $$$$ Mrv2206 07082205062D 50 53 0 0 0 0 999 V2000 11.4315 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 4 0 0 0 0 38 39 4 0 0 0 0 32 39 4 0 0 0 0 30 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 40 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 25 47 4 0 0 0 0 29 47 4 0 0 0 0 6 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 M END > 1,866 > NCCCCC(NC(=O)C(CCCCN)NC(=O)C(CN)NC(=O)c1cccc2c(Nc3ccc(CN)cc3)c3ccccc3nc12)C(O)=O > 685.83 > -1.95 > 11 > 9 > 4 > 19 $$$$ Mrv2206 07082205062D 16 18 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 7 14 4 0 0 0 0 14 15 4 0 0 0 0 5 15 4 0 0 0 0 15 16 4 0 0 0 0 2 16 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 6 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,867 > Nc1ccc2[nH]c(nc2c1)C1CCNCC1 > 216.29 > 0.66 > 3 > 3 > 3 > 1 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 -2.1082 -1.5954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0668 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 16 17 4 0 0 0 0 6 17 4 0 0 0 0 5 18 1 0 0 0 0 2 18 1 0 0 0 0 M CHG 2 11 1 13 -1 M STY 1 1 DAT M SAL 1 1 17 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,868 > NC1CCC(C1)c1nc2cc(ccc2[nH]1)[N+]([O-])=O > 246.27 > 1.50 > 4 > 2 > 3 > 2 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 -3.0587 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0668 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 10 18 4 0 0 0 0 18 19 4 0 0 0 0 8 19 4 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 M CHG 2 13 1 15 -1 M STY 1 1 DAT M SAL 1 1 19 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,869 > CC(=O)N1CCC(CC1)c1nc2cc(ccc2[nH]1)[N+]([O-])=O > 288.31 > 1.04 > 4 > 1 > 3 > 2 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 -2.6462 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0668 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 16 17 4 0 0 0 0 6 17 4 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 M CHG 2 11 1 13 -1 M STY 1 1 DAT M SAL 1 1 17 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,870 > CN1CCC(CC1)c1nc2cc(ccc2[nH]1)[N+]([O-])=O > 260.30 > 1.81 > 4 > 1 > 3 > 2 $$$$ Mrv2206 07082205062D 17 19 0 0 0 0 999 V2000 4.7812 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 8 15 4 0 0 0 0 15 16 4 0 0 0 0 6 16 4 0 0 0 0 16 17 4 0 0 0 0 3 17 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 7 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,871 > COc1ccc2[nH]c(nc2c1)C1CCNCC1 > 231.30 > 1.33 > 3 > 2 > 3 > 2 $$$$ Mrv2206 07082205062D 16 18 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 7 14 4 0 0 0 0 14 15 4 0 0 0 0 5 15 4 0 0 0 0 15 16 4 0 0 0 0 2 16 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 6 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,872 > Cc1ccc2[nH]c(nc2c1)C1CCNCC1 > 215.30 > 2.00 > 2 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 16 18 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 7 14 4 0 0 0 0 14 15 4 0 0 0 0 5 15 4 0 0 0 0 15 16 4 0 0 0 0 2 16 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 6 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,873 > Brc1ccc2[nH]c(nc2c1)C1CCNCC1 > 280.17 > 2.25 > 2 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 16 18 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 7 14 4 0 0 0 0 14 15 4 0 0 0 0 5 15 4 0 0 0 0 15 16 4 0 0 0 0 2 16 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 6 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,874 > Clc1ccc2[nH]c(nc2c1)C1CCNCC1 > 235.72 > 2.09 > 2 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 4.7812 2.7604 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6543 3.0624 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 1.6335 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 10 17 4 0 0 0 0 17 18 4 0 0 0 0 8 18 4 0 0 0 0 18 19 4 0 0 0 0 5 19 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,875 > FC(F)(F)c1ccc2[nH]c(nc2c1)C1CCNCC1 > 269.27 > 2.36 > 2 > 2 > 3 > 2 $$$$ Mrv2206 07082205062D 17 19 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 2 16 4 0 0 0 0 16 17 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,876 > Cc1cc2[nH]c(nc2cc1Cl)C1CCNCC1 > 249.74 > 2.60 > 2 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 17 19 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 2 16 4 0 0 0 0 16 17 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 13 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,877 > Clc1cc2nc([nH]c2cc1Cl)C1CCNCC1 > 270.16 > 2.69 > 2 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 4.7812 1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0668 3.1729 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 9 16 4 0 0 0 0 16 17 4 0 0 0 0 7 17 4 0 0 0 0 17 18 4 0 0 0 0 4 18 4 0 0 0 0 M CHG 2 2 1 3 -1 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,878 > [O-][N+](=O)c1ccc2[nH]c(nc2c1)C1CCNCC1 > 246.27 > 1.43 > 4 > 2 > 3 > 2 $$$$ Mrv2206 07082205062D 15 17 0 0 0 0 999 V2000 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 14 15 4 0 0 0 0 1 15 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,879 > C1CC(CCN1)c1nc2ccccc2[nH]1 > 201.27 > 1.49 > 2 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 15 17 0 0 0 0 999 V2000 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 5 12 4 0 0 0 0 12 13 4 0 0 0 0 3 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 1 15 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 4 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,880 > C1CC(CCN1)c1nc2cnccc2[nH]1 > 202.26 > 0.03 > 3 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 15 17 0 0 0 0 999 V2000 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 14 15 4 0 0 0 0 1 15 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 13 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,881 > C1CC(CCN1)c1nc2ncccc2[nH]1 > 202.26 > 0.22 > 3 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 15 17 0 0 0 0 999 V2000 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 14 15 4 0 0 0 0 1 15 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 5 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,882 > C1CC(CCN1)c1nc2ncncc2[nH]1 > 203.25 > -0.94 > 4 > 2 > 3 > 1 $$$$ Mrv2206 07082205062D 15 17 0 0 0 0 999 V2000 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 14 15 4 0 0 0 0 1 15 4 0 0 0 0 M END > 1,883 > C1CC(CCN1)c1nc2ccccc2s1 > 218.32 > 2.34 > 2 > 1 > 3 > 1 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 3.6439 -5.2155 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -4.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -4.0503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -5.1544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 11 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 19 26 4 0 0 0 0 10 26 4 0 0 0 0 8 27 4 0 0 0 0 27 28 4 0 0 0 0 5 28 4 0 0 0 0 M END > 1,884 > FC(F)(F)c1ccc(Cn2c(nc3cc(Cl)c(Cl)cc23)C2CCNCC2)cc1 > 428.28 > 5.52 > 2 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 3.6439 -5.2155 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -4.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -4.0503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -5.1544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -3.8908 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 -2.9123 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -4.5262 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 11 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 19 26 4 0 0 0 0 10 26 4 0 0 0 0 8 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 27 32 4 0 0 0 0 5 32 4 0 0 0 0 M END > 1,885 > FC(F)(F)c1ccc(Cn2c(nc3cc(Cl)c(Cl)cc23)C2CCNCC2)c(c1)C(F)(F)F > 496.28 > 6.40 > 2 > 1 > 4 > 5 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 3.0919 -4.6024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -4.9454 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -1.8069 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -3.0331 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 10 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 18 25 4 0 0 0 0 9 25 4 0 0 0 0 7 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 2 28 4 0 0 0 0 28 29 1 0 0 0 0 M END > 1,886 > Fc1c(F)c(F)c(Cn2c(nc3cc(Cl)c(Cl)cc23)C2CCNCC2)c(F)c1F > 450.23 > 5.36 > 2 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 2.4977 -1.8069 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -3.0331 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -4.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 -5.2155 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -4.0503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -5.1544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -4.9454 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 2 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 17 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 25 32 4 0 0 0 0 16 32 4 0 0 0 0 M END > 1,887 > Fc1c(F)c(c(F)c(F)c1Cn1c(nc2cc(Cl)c(Cl)cc12)C1CCNCC1)C(F)(F)F > 500.24 > 6.09 > 2 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 3.8989 -4.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -4.6024 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8370 -5.3870 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5399 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 10 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 18 25 4 0 0 0 0 9 25 4 0 0 0 0 7 26 4 0 0 0 0 26 27 4 0 0 0 0 4 27 4 0 0 0 0 M CHG 2 2 1 3 -1 M END > 1,888 > [O-][N+](=O)c1ccc(Cn2c(nc3cc(Cl)c(Cl)cc23)C2CCNCC2)cc1 > 405.28 > 4.58 > 4 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 4.7812 1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0668 3.1729 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 9 16 4 0 0 0 0 16 17 4 0 0 0 0 7 17 4 0 0 0 0 17 18 4 0 0 0 0 4 18 4 0 0 0 0 M CHG 2 2 1 3 -1 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,889 > [O-][N+](=O)c1ccc2[nH]c(nc2c1)C1CCCCC1 > 245.28 > 3.44 > 3 > 1 > 3 > 2 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 4.4509 -5.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 -4.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -4.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -5.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 11 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 19 26 4 0 0 0 0 10 26 4 0 0 0 0 8 27 4 0 0 0 0 27 28 4 0 0 0 0 5 28 4 0 0 0 0 M END > 1,890 > COC(=O)c1ccc(Cn2c(nc3cc(Cl)c(Cl)cc23)C2CCNCC2)cc1 > 418.32 > 4.65 > 3 > 1 > 4 > 5 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 4.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 5.4274 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 3.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 13 22 4 0 0 0 0 4 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 4 0 0 0 0 24 25 1 0 0 0 0 M END > 1,891 > Clc1cc2nc(C3CCNCC3)n(Cc3ccc(I)cc3)c2cc1Cl > 486.18 > 5.57 > 2 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 4.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 3.8581 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 3.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 15 21 4 0 0 0 0 13 22 4 0 0 0 0 4 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 4 0 0 0 0 24 25 1 0 0 0 0 M END > 1,892 > Clc1cc2nc(C3CCNCC3)n(Cc3cccc(I)c3)c2cc1Cl > 486.18 > 5.57 > 2 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 4.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 5.4274 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 3.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 13 22 4 0 0 0 0 4 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 4 0 0 0 0 24 25 1 0 0 0 0 M END > 1,893 > Clc1cc2nc(C3CCNCC3)n(Cc3ccc(Br)cc3)c2cc1Cl > 439.18 > 5.41 > 2 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 3.6439 -5.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -4.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -4.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -5.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 11 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 19 26 4 0 0 0 0 10 26 4 0 0 0 0 8 27 4 0 0 0 0 27 28 4 0 0 0 0 5 28 4 0 0 0 0 M END > 1,894 > CC(C)(C)c1ccc(Cn2c(nc3cc(Cl)c(Cl)cc23)C2CCNCC2)cc1 > 416.39 > 6.19 > 2 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 4.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 4.8143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 3.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 13 21 4 0 0 0 0 4 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 2 23 4 0 0 0 0 23 24 1 0 0 0 0 M END > 1,895 > Clc1cc2nc(C3CCNCC3)n(Cc3ccncc3)c2cc1Cl > 361.27 > 3.42 > 3 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 4.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 4.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 3.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 13 21 4 0 0 0 0 4 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 2 23 4 0 0 0 0 23 24 1 0 0 0 0 M END > 1,896 > Clc1cc2nc(C3CCNCC3)n(Cc3cccnc3)c2cc1Cl > 361.27 > 3.42 > 3 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 14 21 4 0 0 0 0 5 21 4 0 0 0 0 M END > 1,897 > CCCCn1c(nc2cc(Cl)c(Cl)cc12)C1CCNCC1 > 326.27 > 4.24 > 2 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 3 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 11 18 4 0 0 0 0 2 18 4 0 0 0 0 M END > 1,898 > Cn1c(nc2cc(Cl)c(Cl)cc12)C1CCNCC1 > 284.18 > 2.92 > 2 > 1 > 3 > 1 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 7 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 15 22 4 0 0 0 0 6 22 4 0 0 0 0 M END > 1,899 > COC(=O)Cn1c(nc2cc(Cl)c(Cl)cc12)C1CCNCC1 > 342.22 > 2.54 > 3 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 4.7812 1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0668 3.1729 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 9 16 4 0 0 0 0 16 17 4 0 0 0 0 7 17 4 0 0 0 0 17 18 4 0 0 0 0 4 18 4 0 0 0 0 M CHG 2 2 1 3 -1 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,900 > [O-][N+](=O)c1ccc2[nH]c(nc2c1)-c1ccncc1 > 240.22 > 2.01 > 4 > 1 > 3 > 2 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 3.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 4.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 4.5442 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 20 21 1 0 0 0 0 13 22 4 0 0 0 0 4 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 4 0 0 0 0 24 25 1 0 0 0 0 M END > 1,901 > Clc1cc2nc(C3CCNCC3)n(Cc3ccccc3Br)c2cc1Cl > 439.18 > 5.41 > 2 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 28 32 0 0 0 0 999 V2000 6.0320 0.2466 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 1.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 1.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 1.7390 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 -0.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 -2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -3.4491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -3.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -1.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 11 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 19 26 4 0 0 0 0 10 26 4 0 0 0 0 8 27 4 0 0 0 0 5 27 4 0 0 0 0 27 28 4 0 0 0 0 2 28 4 0 0 0 0 M END > 1,902 > Clc1ccc2scc(Cn3c(nc4cc(Cl)c(Cl)cc34)C3CCNCC3)c2c1 > 450.81 > 6.12 > 2 > 1 > 5 > 3 $$$$ Mrv2206 07082205062D 31 34 0 0 0 0 999 V2000 0.1190 -4.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -4.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 -5.2155 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -4.0503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -5.1544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 16 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 24 31 4 0 0 0 0 15 31 4 0 0 0 0 M CHG 2 2 1 3 -1 M END > 1,903 > [O-][N+](=O)c1cc(ccc1Cn1c(nc2cc(Cl)c(Cl)cc12)C1CCNCC1)C(F)(F)F > 473.28 > 5.46 > 4 > 1 > 4 > 5 $$$$ Mrv2206 07082205062D 30 33 0 0 0 0 999 V2000 3.8989 -4.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -4.6024 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8370 -5.3870 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5399 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -4.5039 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 10 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 18 25 4 0 0 0 0 9 25 4 0 0 0 0 7 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 26 30 4 0 0 0 0 4 30 4 0 0 0 0 M CHG 4 2 1 3 -1 27 1 29 -1 M END > 1,904 > [O-][N+](=O)c1ccc(Cn2c(nc3cc(Cl)c(Cl)cc23)C2CCNCC2)c(c1)[N+]([O-])=O > 450.28 > 4.52 > 6 > 1 > 4 > 5 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 4.3727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 4.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 3.4166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 13 21 4 0 0 0 0 4 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 2 23 4 0 0 0 0 23 24 1 0 0 0 0 M END > 1,905 > Clc1cc2nc(C3CCNCC3)n(Cc3ncccn3)c2cc1Cl > 362.26 > 3.15 > 4 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 3.6439 -5.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -4.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 -4.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -3.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 -2.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 -3.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -3.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 11 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 19 26 4 0 0 0 0 10 26 4 0 0 0 0 5 27 4 0 0 0 0 27 28 4 0 0 0 0 2 28 4 0 0 0 0 M END > 1,906 > Cc1ccc(cc1)S(=O)(=O)Cn1c(nc2cc(Cl)c(Cl)cc12)C1CCNCC1 > 438.37 > 4.18 > 4 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 3.3890 -6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -5.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 -5.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -4.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -4.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 11 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 19 26 4 0 0 0 0 10 26 4 0 0 0 0 5 27 4 0 0 0 0 27 28 4 0 0 0 0 2 28 4 0 0 0 0 M END > 1,907 > Cc1ccc(OC(=O)Cn2c(nc3cc(Cl)c(Cl)cc23)C2CCNCC2)cc1 > 418.32 > 4.71 > 3 > 1 > 4 > 5 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 1.1809 -3.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -2.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 14 21 4 0 0 0 0 5 21 4 0 0 0 0 M END > 1,908 > OC(=O)Cn1c(nc2cc(Cl)c(Cl)cc12)C1CCNCC1 > 328.19 > -0.08 > 4 > 2 > 3 > 3 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 4.7812 1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0668 3.1729 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 9 16 4 0 0 0 0 16 17 4 0 0 0 0 7 17 4 0 0 0 0 17 18 4 0 0 0 0 4 18 4 0 0 0 0 M CHG 2 2 1 3 -1 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,909 > [O-][N+](=O)c1ccc2[nH]c(nc2c1)-c1cccnc1 > 240.22 > 2.01 > 4 > 1 > 3 > 2 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 -2.6462 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0668 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 16 17 4 0 0 0 0 6 17 4 0 0 0 0 5 18 4 0 0 0 0 18 19 4 0 0 0 0 2 19 4 0 0 0 0 M CHG 2 11 1 13 -1 M STY 1 1 DAT M SAL 1 1 17 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,910 > Nc1ccc(cc1)-c1nc2cc(ccc2[nH]1)[N+]([O-])=O > 254.25 > 2.40 > 4 > 2 > 3 > 2 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 -1.8212 -2.1269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0668 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 17 18 4 0 0 0 0 7 18 4 0 0 0 0 6 19 4 0 0 0 0 2 19 4 0 0 0 0 M CHG 2 12 1 14 -1 M STY 1 1 DAT M SAL 1 1 18 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,911 > Nc1cccc(c1)-c1nc2cc(ccc2[nH]1)[N+]([O-])=O > 254.25 > 2.40 > 4 > 2 > 3 > 2 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 -2.6462 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0668 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 16 17 4 0 0 0 0 6 17 4 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 M CHG 2 11 1 13 -1 M STY 1 1 DAT M SAL 1 1 17 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,912 > NC1CCC(CC1)c1nc2cc(ccc2[nH]1)[N+]([O-])=O > 260.30 > 1.94 > 4 > 2 > 3 > 2 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 -1.8212 -2.1269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0668 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 17 18 4 0 0 0 0 7 18 4 0 0 0 0 6 19 1 0 0 0 0 2 19 1 0 0 0 0 M CHG 2 12 1 14 -1 M STY 1 1 DAT M SAL 1 1 18 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,913 > NC1CCCC(C1)c1nc2cc(ccc2[nH]1)[N+]([O-])=O > 260.30 > 1.94 > 4 > 2 > 3 > 2 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 3.4990 1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 M END > 1,914 > ON(=O)c1ccc2[nH]c(nc2c1)C1CCNCC1 > 248.29 > -3.61 > 5 > 4 > 3 > 2 $$$$ Mrv2206 07082205062D 33 36 0 0 0 0 999 V2000 -0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -3.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -6.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 -6.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 -6.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 -6.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 -3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 15 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 M END > 1,915 > COC(=O)c1ccccc1N1C(Cc2ccccc2)C(COC(=O)C2CCCCC2)OC1=O > 451.52 > 5.52 > 4 > 0 > 4 > 9 $$$$ Mrv2206 07082205062D 36 38 0 0 0 0 999 V2000 6.1787 2.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 2.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3222 2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0366 2.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7511 2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 2.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1800 2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1800 1.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8945 2.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6090 2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3234 2.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4097 3.7357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2167 3.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5522 4.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6292 3.1927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4496 3.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7852 2.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6057 2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0906 2.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7550 3.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9346 3.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5990 4.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8453 4.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0839 5.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7484 5.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0771 2.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2487 1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6356 1.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8071 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1940 -0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3655 -0.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7524 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9678 -1.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7963 -0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4094 0.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 16 27 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 M END > 1,916 > CCCCCCCC(=O)OCC1OC(=O)N(C1CCCc1ccccc1)c1ccccc1C(=O)OC > 495.62 > 7.22 > 4 > 0 > 3 > 16 $$$$ Mrv2206 07082205062D 34 37 0 0 0 0 999 V2000 2.2501 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -3.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -6.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4684 -6.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 -7.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -7.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -6.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 15 27 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 M END > 1,917 > COC(=O)c1ccccc1N1C(CC2CCCCC2)C(COC(=O)Cc2ccccc2)OC1=O > 465.55 > 5.71 > 4 > 0 > 4 > 10 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 5.4643 4.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1787 3.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 4.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 3.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3222 4.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0366 3.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7511 4.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 3.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 2.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1800 4.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8945 3.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6090 4.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6952 4.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5022 5.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8377 5.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9147 4.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7352 4.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0707 3.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8912 3.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3761 4.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0406 4.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2201 5.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8845 5.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1309 6.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3695 6.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0339 7.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3627 3.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5342 3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9211 2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0926 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4795 1.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6949 1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5234 2.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1365 2.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 16 27 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 M END > 1,918 > CCCCCCCC(=O)OCC1OC(=O)N(C1CC1CCCCC1)c1ccccc1C(=O)OC > 473.61 > 6.80 > 4 > 0 > 3 > 14 $$$$ Mrv2206 07082205062D 28 30 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -5.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -5.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -6.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -6.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -7.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 -8.9867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 -9.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3419 -9.5679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1859 -10.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -11.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -8.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 -7.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 12 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 9 25 4 0 0 0 0 8 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 6 28 1 0 0 0 0 M END > 1,919 > CC(=O)NCC1CN(C(=O)O1)c1ccc(N2CCN(CC2)C(=O)CO)c(F)c1 > 394.40 > -0.89 > 6 > 2 > 3 > 5 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -5.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -5.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -6.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -6.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -7.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 -8.9867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -8.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 -7.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 12 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 9 22 4 0 0 0 0 8 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 6 25 1 0 0 0 0 M END > 1,920 > CC(=S)NCC1CN(C(=O)O1)c1ccc(N2CCS(=O)CC2)c(F)c1 > 385.47 > 0.30 > 4 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 8.3051 0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5168 1.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3332 1.9733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9120 0.6078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 0.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 1.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 1.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 0.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -0.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -0.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 -0.1120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 -0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 -1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 -2.2803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 -3.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9608 -3.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 -3.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 -2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 0.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 0.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 1.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 1.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 1.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 1 0 0 0 0 8 27 1 0 0 0 0 M END > 1,921 > CC(=N)Nc1ccc2Oc3ccccc3N(CCN3CCCC3)C(=O)c2c1 > 364.45 > 2.13 > 4 > 2 > 4 > 4 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 19 20 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 18 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,922 > Oc1c2CCCCc2[nH]c(=O)c1C(=O)NCCCN1CCCCC1 > 333.43 > -1.33 > 4 > 3 > 3 > 5 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 M END > 1,923 > C(CNCC1OCCc2ccccc12)CN1CCCCC1 > 288.44 > 2.51 > 3 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 13 23 4 0 0 0 0 23 24 2 0 0 0 0 M STY 1 1 DAT M SAL 1 1 22 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,924 > Oc1c(C(=O)NCCCN2CCCCC2)c(=O)[nH]c2ccccc12 > 329.40 > -1.26 > 4 > 3 > 3 > 5 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 0.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 1,925 > NC1=NC2(N)N=CN=C2C=N1 > 150.15 > -0.75 > 6 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 10 10 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 2 0 0 0 0 8 10 4 0 0 0 0 2 10 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 10 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,926 > Nc1nc(N)c(N)c(=O)[nH]1 > 141.13 > -2.17 > 5 > 4 > 1 > 0 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 1,927 > Nc1nc(NO)c2[nH]cnc2n1 > 166.14 > -0.39 > 6 > 4 > 2 > 1 $$$$ Mrv2206 07082205062D 12 11 0 0 0 0 999 V2000 1.7605 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 0.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 1,928 > NC(CCCN=C(N)N)C(N)=O > 173.22 > -2.35 > 5 > 4 > 0 > 5 $$$$ Mrv2206 07082205062D 28 29 0 0 0 0 999 V2000 0.9059 -6.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -5.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -2.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -3.6020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.0296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 2.1138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 0.6849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 19 26 1 0 0 0 0 7 27 4 0 0 0 0 27 28 4 0 0 0 0 4 28 4 0 0 0 0 M END > 1,929 > CC(=O)c1ccc(cc1)C(=O)NC(CCCCN)C(=O)N1CC(N)CC(N)C1 > 389.50 > -1.43 > 6 > 4 > 2 > 8 $$$$ Mrv2206 07082205062D 30 31 0 0 0 0 999 V2000 -1.3502 1.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -1.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -2.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -3.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 -2.3191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -3.2546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -1.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -3.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -3.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -4.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 -5.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 -5.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -6.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -6.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -6.6846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -5.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 21 28 1 0 0 0 0 7 29 4 0 0 0 0 29 30 4 0 0 0 0 4 30 4 0 0 0 0 M END > 1,930 > CC(=O)c1ccc(cc1)C(=O)NC(CCCNC(N)=N)C(=O)N1CC(N)CC(N)C1 > 417.51 > -2.20 > 8 > 6 > 2 > 8 $$$$ Mrv2206 07082205062D 60 61 0 0 0 0 999 V2000 -5.7158 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 11 1 4 0 0 0 13 14 2 0 0 0 0 15 14 1 4 0 0 0 15 16 2 0 0 0 0 17 16 1 4 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 4 0 0 0 29 30 2 0 0 0 0 31 30 1 4 0 0 0 31 32 2 0 0 0 0 33 32 1 4 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 4 0 0 0 42 43 2 0 0 0 0 43 44 1 4 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 47 1 4 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 51 52 1 4 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 27 55 1 0 0 0 0 7 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 56 59 1 0 0 0 0 3 59 1 0 0 0 0 59 60 1 0 0 0 0 M END > 1,932 > COC1C(C)OC(OC(C)C(O)C=CC=CC=CC(=O)C(C)C(O)C(C)C2CC=CC=CC=CC(O)C(=O)C(C)=CC=CC(C)=CC(O)C(C)=CCC(=O)O2)C(OC)C1O > 839.03 > 5.27 > 12 > 5 > 2 > 13 $$$$ Mrv2206 07082205062D 48 55 0 0 0 0 999 V2000 4.1513 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -5.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 -5.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 -4.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 -3.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 -2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 -2.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 -2.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9906 -1.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -1.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 -0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -1.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 -2.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 -2.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -2.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -1.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 -0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -0.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 0.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3761 1.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1290 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 2.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0407 0.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6799 -0.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 -1.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 -4.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -4.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 -5.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -6.0767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 -5.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 -6.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 4 0 0 0 0 30 31 4 0 0 0 0 23 31 4 0 0 0 0 18 31 1 0 0 0 0 10 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 34 39 1 0 0 0 0 32 40 1 0 0 0 0 40 41 2 0 0 0 0 9 41 1 0 0 0 0 4 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 3 47 1 0 0 0 0 47 48 1 0 0 0 0 M END > 1,933 > CNC1C(OC2C3OC(=O)C4(C3c3cc5c(C=CC5(O)C5COC(=O)O5)cc23)C(=O)C=Cc2c(C)cc(OC)cc42)OC(C)C(O)C1O > 661.66 > 2.76 > 11 > 4 > 8 > 5 $$$$ Mrv2206 07082205062D 39 45 0 0 0 0 999 V2000 1.5989 3.3525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 2.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8031 1.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 1.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 2.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 2.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 3.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 1.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3394 1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1615 1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 -0.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 0.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 0.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 -0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 0.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 3.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 3.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 2.5627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 4.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 4.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 4.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 4.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 10 19 4 0 0 0 0 19 20 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 21 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 2 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > 1,934 > NC1C(OC2OC3C(c4cc5ccccc5cc4C3=O)C22C(=O)C=Cc3ccccc23)OC(CO)C(O)C1O > 529.54 > 2.03 > 9 > 4 > 7 > 3 $$$$ Mrv2206 07082205062D 39 45 0 0 0 0 999 V2000 7.4648 -4.1365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -4.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6215 -3.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1370 -2.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3165 -2.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -3.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1598 -3.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 -2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0115 -2.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8320 -2.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2193 -1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4659 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5554 -0.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3758 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0906 -0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1774 0.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7033 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5238 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0083 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8288 -1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3133 -2.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9772 -2.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1566 -2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6722 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8516 -2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3672 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4420 -3.2118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9264 -3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7470 -3.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2314 -4.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5903 -4.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0748 -5.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7698 -4.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4337 -5.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 21 30 4 0 0 0 0 30 31 1 0 0 0 0 18 31 1 0 0 0 0 14 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 2 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > 1,935 > NC1C(OC2C=Cc3ccccc3C22C3C(OC2=O)C(=O)c2cc4ccccc4cc32)OC(CO)C(O)C1O > 529.54 > 1.60 > 8 > 4 > 7 > 3 $$$$ Mrv2206 07082205062D 40 46 0 0 0 0 999 V2000 3.1735 -1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 -1.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 -1.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 -3.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 -1.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7561 -1.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1993 -1.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6062 -0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 -0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1656 -0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3308 0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1134 0.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7308 0.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5134 0.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1308 0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9134 0.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6786 1.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4612 1.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0612 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2264 2.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2786 1.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6612 2.2308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7224 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5473 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9654 -1.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7904 -1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2085 -2.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8015 -2.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9766 -2.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5585 -2.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7335 -2.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3155 -1.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5072 -1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3735 -2.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1561 -1.9829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2083 -3.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4257 -3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 35 36 1 0 0 0 0 12 36 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 6 40 1 0 0 0 0 M END > 1,936 > COc1ccc2C=CC(=O)C3(C=CC4C(OC5OC(CO)C(O)C(O)C5N)c5cc6ccccc6cc5C34)c2c1 > 541.60 > 2.60 > 8 > 4 > 7 > 4 $$$$ Mrv2206 07082205062D 40 46 0 0 0 0 999 V2000 4.1673 -6.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -5.3528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1688 -5.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -4.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 -3.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 -2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 -2.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -2.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0848 -1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9091 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2922 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 -0.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 -0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 -0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 -0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 -1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -2.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -2.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 -2.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -2.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 -0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 -0.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 0.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 -0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0844 0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -4.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 -4.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -4.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -5.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 -6.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 -5.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -6.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 7 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 4 0 0 0 0 32 33 4 0 0 0 0 26 33 4 0 0 0 0 21 33 1 0 0 0 0 4 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 3 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 1,937 > CNC1C(OC2C3C=CC4(C3c3cc5ccccc5cc23)C(=O)C=Cc2ccc(OC)cc42)OC(C)C(O)C1O > 539.63 > 4.08 > 7 > 3 > 7 > 4 $$$$ Mrv2206 07082205062D 33 35 0 0 0 0 999 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 14 27 1 0 0 0 0 8 27 1 0 0 0 0 27 28 1 0 0 0 0 6 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 3 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 M END > 1,938 > CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)OCC1(C)O > 482.53 > -5.72 > 14 > 10 > 3 > 6 $$$$ Mrv2206 07082205062D 33 35 0 0 0 0 999 V2000 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3289 -5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3895 -5.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 18 31 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 10 33 1 0 0 0 0 5 33 1 0 0 0 0 M END > 1,939 > CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1 > 477.60 > -3.14 > 12 > 8 > 3 > 7 $$$$ Mrv2206 07082205062D 32 34 0 0 0 0 999 V2000 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 14 26 1 0 0 0 0 8 26 1 0 0 0 0 26 27 1 0 0 0 0 6 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END > 1,940 > CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CCC3N)C(C)N)C2O)OCC1(C)O > 463.58 > -3.57 > 12 > 8 > 3 > 6 $$$$ Mrv2206 07082205062D 33 35 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 1,941 > NC1CC(N)C(OC2OC(CO)C(O)C(N)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1N > 484.50 > -7.06 > 15 > 11 > 3 > 6 $$$$ Mrv2206 07082205062D 76 81 0 0 0 0 999 V2000 8.3170 -14.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 -13.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8493 -13.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 -12.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3816 -11.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 -11.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9139 -10.5370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1343 -10.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 -11.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 -10.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -10.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5752 -11.3472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -11.6172 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -12.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -12.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 -13.5075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -13.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -13.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -14.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 -15.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -15.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 -15.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 -14.9378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -14.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 -13.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 -14.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -15.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -16.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 -15.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8356 -14.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -14.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 -14.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 -15.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -16.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2365 -12.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -11.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -12.4273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 -11.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -11.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -10.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -9.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -9.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -8.3767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -12.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -12.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 -11.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 -11.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -11.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 -11.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 -11.0771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6666 -9.4569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4461 -9.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0698 -9.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 -8.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 -7.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4369 -7.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2470 -7.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3491 -8.0266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0714 -8.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0873 -9.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7778 -7.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7618 -7.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4682 -6.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1905 -7.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2064 -7.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5001 -8.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9958 -8.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4678 -7.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9701 -6.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 -10.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 -9.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 -11.3472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7202 -11.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3439 -11.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1234 -11.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7471 -11.8873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 15 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 10 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 54 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 4 0 0 0 0 62 63 4 0 0 0 0 63 64 4 0 0 0 0 64 65 4 0 0 0 0 65 66 4 0 0 0 0 61 66 4 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 64 69 1 0 0 0 0 6 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 M END > 1,942 > NCCCCC(NC(=O)C(CSSCC(NC(=O)C1CCCN1C(=O)c1ccc2OCOc2c1)C(=O)NC(CCCCN)C(=O)NCCCN)NC(=O)C1CCCN1C(=O)c1ccc2OCOc2c1)C(=O)NCCCN > 1,099.33 > -3.62 > 16 > 10 > 6 > 31 $$$$ Mrv2206 07082205062D 82 87 0 0 0 0 999 V2000 11.3890 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8913 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2122 1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7145 2.5062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0354 3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5377 3.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8587 4.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6773 4.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1750 4.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8541 3.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3518 2.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0309 1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5286 1.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2077 0.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3473 1.3945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7459 2.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5560 1.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6581 1.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9110 0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7551 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3788 -0.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9756 -0.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8197 -1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0401 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8842 -2.1783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1046 -2.4484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9487 -3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1692 -3.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0133 -4.3387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2337 -4.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6101 -4.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0778 -5.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6416 -6.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2430 -6.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4328 -6.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3308 -5.7689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6085 -5.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5925 -4.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9021 -5.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9180 -6.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2116 -7.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2276 -7.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 -8.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7989 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 -7.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 -6.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4734 -5.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 -5.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 -4.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 -2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7015 -2.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7660 -3.2585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -2.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2983 -1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6746 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8305 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2069 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3628 0.7921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3628 -2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2069 -3.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7392 -2.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 -2.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 -2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -1.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4433 -1.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2874 -2.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2229 -1.3682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8465 -1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6906 -2.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3142 -3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1583 -4.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7820 -4.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6260 -5.4189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6260 -1.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7820 -0.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2497 -2.1783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0292 -1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6529 -2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4324 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0561 -2.7184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 41 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 39 48 4 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 28 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 54 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 23 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 70 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 M END > 1,943 > CCc1nc2ccccc2cc1C(=O)N1CCCC1C(=O)NC(CSSCC(NC(=O)C1CCCN1C(=O)c1cc2ccccc2nc1CC)C(=O)NC(CCCCN)C(=O)NCCCN)C(=O)NC(CCCCN)C(=O)NCCCN > 1,169.52 > -0.79 > 14 > 10 > 6 > 33 $$$$ Mrv2206 07082205062D 83 87 0 0 0 0 999 V2000 14.3788 3.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1583 3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7820 2.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5615 3.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1852 2.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9647 2.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5883 2.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4324 1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6529 1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0292 1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2497 1.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6260 2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8465 1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2229 2.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6906 1.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9110 0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2874 1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5078 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3519 0.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8842 1.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7551 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3788 -0.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9756 -0.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8197 -1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0401 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8842 -2.1783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1046 -2.4484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9487 -3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1692 -3.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0133 -4.3387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2337 -4.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6101 -4.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0778 -5.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6416 -6.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2430 -6.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4328 -6.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3308 -5.7689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6085 -5.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5925 -4.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9021 -5.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9180 -6.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2116 -7.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2276 -7.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 -8.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7989 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 -7.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 -6.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4734 -5.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 -5.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 -4.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 -4.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 -2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7015 -2.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7660 -3.2585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -2.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2983 -1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6746 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8305 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2069 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3628 0.7921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3628 -2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2069 -3.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7392 -2.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 -2.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 -2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -1.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4433 -1.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2874 -2.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2229 -1.3682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8465 -1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6906 -2.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3142 -3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1583 -4.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7820 -4.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6260 -5.4189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6260 -1.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7820 -0.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2497 -2.1783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0292 -1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6529 -2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4324 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0561 -2.7184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 40 49 4 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 29 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 55 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 24 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 71 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 M END > 1,944 > CCc1nc2ccccc2cc1C(=O)NC(CC(N)=O)C(=O)NC(CSSCC(NC(=O)C1CCCN1C(=O)c1cc2ccccc2nc1CC)C(=O)NC(CCCCN)C(=O)NCCCN)C(=O)NC(CCCCN)C(=O)NCCCN > 1,186.51 > -2.51 > 15 > 12 > 5 > 36 $$$$ Mrv2206 07082205062D 79 84 0 0 0 0 999 V2000 3.6350 -5.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -4.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -3.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -2.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 -2.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 -1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -0.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 -1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -2.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -2.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7746 -4.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 -4.9347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -4.0726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 -3.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 -4.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 -4.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 -5.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 -6.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2216 -5.7551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0657 -6.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 -6.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 -7.6454 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 -7.9155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 -8.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 -8.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 -9.8058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -10.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -9.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 -10.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 -11.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -12.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -12.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 -11.2360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 -10.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -10.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -11.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -12.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 -12.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2646 -12.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 -11.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5742 -10.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 -11.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 -11.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 -12.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -8.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 -7.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -8.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 -8.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -7.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -6.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 -6.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -5.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 -4.6749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 -8.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -9.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -7.9155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -8.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -7.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 -7.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 -7.3754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 -7.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 -7.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -6.8353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0925 -7.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 -8.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5603 -8.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4043 -9.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0280 -10.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8721 -10.8860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8721 -7.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0280 -6.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4957 -7.6454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2753 -7.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8989 -7.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6785 -7.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3021 -8.1855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 39 44 4 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 28 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 51 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 23 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 67 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 M END > 1,945 > CCc1nc2ccccc2cc1C(=O)N1CCCC1C(=O)NC(CSSCC(NC(=O)C1CCCN1C(=O)c1ccc2OCOc2c1)C(=O)NC(CCCCN)C(=O)NCCCN)C(=O)NC(CCCCN)C(=O)NCCCN > 1,134.43 > -2.20 > 15 > 10 > 6 > 32 $$$$ Mrv2206 07082205062D 25 26 0 0 0 0 999 V2000 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 18 22 4 0 0 0 0 22 23 4 0 0 0 0 15 23 4 0 0 0 0 7 24 4 0 0 0 0 24 25 4 0 0 0 0 4 25 4 0 0 0 0 M END > 1,946 > CC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1 > 339.44 > 2.97 > 5 > 3 > 2 > 10 $$$$ Mrv2206 07082205062D 39 41 0 0 0 0 999 V2000 -3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -13.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 19 32 1 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 11 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 9 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > 1,947 > NC1CC(N)C(OC2OC(CNC(=O)CCC#C)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O > 564.59 > -6.46 > 15 > 11 > 3 > 9 $$$$ Mrv2206 07082205062D 44 49 0 0 0 0 999 V2000 8.1419 -6.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4274 -5.6965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 -6.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9985 -5.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9985 -4.8715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -4.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 -4.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -4.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -3.0820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 0.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 3.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6104 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 4.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 3.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4683 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1828 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8972 3.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6117 3.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3262 3.5596 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.0407 3.9721 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 3.4670 2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 0.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 -2.4145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 -3.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 -4.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4274 -4.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 2 0 0 0 0 22 36 4 0 0 0 0 18 36 4 0 0 0 0 17 37 4 0 0 0 0 37 38 4 0 0 0 0 15 38 4 0 0 0 0 38 39 4 0 0 0 0 12 39 4 0 0 0 0 11 40 4 0 0 0 0 40 41 4 0 0 0 0 9 41 4 0 0 0 0 41 42 4 0 0 0 0 6 42 4 0 0 0 0 5 43 1 0 0 0 0 43 44 1 0 0 0 0 2 44 1 0 0 0 0 M CHG 2 34 1 35 -1 M STY 2 1 DAT 2 DAT M SAL 1 1 37 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 40 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,948 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1cccc(OCCCC(=O)NCCCN=[N+]=[N-])c1 > 592.71 > 4.00 > 8 > 3 > 6 > 12 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 -0.4614 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 -2.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -1.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -3.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 -2.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 -3.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -4.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -5.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 -4.3914 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7792 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 11 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 5 27 1 0 0 0 0 M CHG 1 25 1 M END > 1,949 > COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC > 364.42 > 0.21 > 4 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 6.9017 3.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 3.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5067 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3279 2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 2.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 1.7394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1117 3.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 4.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 5.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 5.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 6.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 6.6537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 6.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 3.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 3.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 2.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 2.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 3.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 3.4534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 3.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 4.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 4.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 10 16 4 0 0 0 0 16 17 4 0 0 0 0 8 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 9 23 1 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 1,950 > COC1=C(C)C(=O)c2c(c(COC(N)=O)c3C4C(Cn23)N4C)C1=O > 331.33 > -0.31 > 5 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 4 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 14 22 4 0 0 0 0 22 23 4 0 0 0 0 12 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 4 0 0 0 0 M END > 1,951 > CN1CCN(CC1)c1cc(C)nc2nc(nn12)-c1ccc(Cl)cc1 > 342.83 > 3.52 > 5 > 0 > 4 > 2 $$$$ Mrv2206 07082205062D 25 26 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -8.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -7.1230 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -8.9645 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2704 -7.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 11 22 4 0 0 0 0 7 22 4 0 0 0 0 5 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 2 25 4 0 0 0 0 M CHG 3 7 1 17 -1 20 -1 M END > 1,952 > Cc1ncc(C[n+]2cccc(CCOP([O-])(=O)P(O)([O-])=O)c2)c(N)n1 > 387.25 > -7.16 > 8 > 2 > 2 > 7 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 4 0 0 0 0 7 15 4 0 0 0 0 5 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 2 18 4 0 0 0 0 M CHG 1 7 1 M END > 1,953 > Cc1ncc(C[n+]2cccc(CCO)c2)c(N)n1 > 245.31 > -3.55 > 4 > 2 > 2 > 4 $$$$ Mrv2206 07082205062D 130143 0 0 0 0 999 V2000 35.3953 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6809 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9664 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9664 1.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2519 0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5375 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8230 0.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5375 1.9393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2519 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2519 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9664 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8230 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1085 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1085 1.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3941 2.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3941 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6796 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6796 4.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6796 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9651 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9651 3.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2506 1.9393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2506 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9651 0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9651 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5362 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8217 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8217 1.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1072 2.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3928 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3928 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1072 0.7018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6783 0.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1072 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3928 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6391 3.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0870 3.8668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2666 3.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7816 4.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9612 4.3618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4762 5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8118 5.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6558 4.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1708 5.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3504 5.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8654 6.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0450 6.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7094 5.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8889 5.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4040 5.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7395 6.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2546 7.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4296 7.3540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1747 8.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4210 8.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3348 9.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0022 9.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9160 10.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2015 11.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3730 11.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8881 12.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2237 13.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0441 13.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3797 14.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8948 14.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2303 15.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0508 15.5879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3864 16.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5357 14.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2002 14.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5291 12.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1935 11.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5291 11.1521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7559 9.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8421 8.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5096 8.1386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5600 6.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4995 4.5813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3065 4.4097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6809 0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6809 -0.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3953 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1098 0.7018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.1098 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8243 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5388 0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2924 1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8445 0.4242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.6649 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1499 -0.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9704 -0.0707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.4553 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1197 -1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.2758 -0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7607 -1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5812 -1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.0661 -1.9006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.8866 -1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2221 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.0426 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5275 -1.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1920 -2.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.6769 -3.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5019 -3.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.7568 -3.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5105 -4.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5967 -5.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9293 -5.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.0155 -6.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7300 -6.7216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.5585 -7.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0434 -8.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7078 -8.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8874 -9.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5518 -9.7895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.0367 -10.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.7012 -11.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8807 -11.2969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.5451 -12.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3958 -10.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7313 -9.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4024 -8.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.7380 -7.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.4024 -6.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.1756 -5.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0894 -4.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4219 -3.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.3715 -2.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4320 -0.2902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.6250 -0.1187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 1 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 1 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 4 0 0 0 0 62 63 4 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 64 70 1 0 0 0 0 63 71 4 0 0 0 0 71 72 4 0 0 0 0 60 72 4 0 0 0 0 72 73 4 0 0 0 0 58 73 4 0 0 0 0 57 74 4 0 0 0 0 74 75 4 0 0 0 0 54 75 4 0 0 0 0 75 76 4 0 0 0 0 52 76 4 0 0 0 0 51 77 4 0 0 0 0 47 77 4 0 0 0 0 37 78 4 0 0 0 0 78 79 4 0 0 0 0 35 79 4 0 0 0 0 4 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 4 0 0 0 0 87 88 4 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 4 0 0 0 0 99100 4 0 0 0 0 100101 4 0 0 0 0 101102 4 0 0 0 0 102103 1 0 0 0 0 103104 4 0 0 0 0 104105 4 0 0 0 0 105106 4 0 0 0 0 106107 4 0 0 0 0 107108 4 0 0 0 0 108109 1 0 0 0 0 109110 4 0 0 0 0 110111 4 0 0 0 0 111112 4 0 0 0 0 112113 4 0 0 0 0 113114 4 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 118120 1 0 0 0 0 120121 1 0 0 0 0 115121 1 0 0 0 0 114122 4 0 0 0 0 122123 4 0 0 0 0 111123 4 0 0 0 0 123124 4 0 0 0 0 109124 4 0 0 0 0 108125 4 0 0 0 0 125126 4 0 0 0 0 105126 4 0 0 0 0 126127 4 0 0 0 0 103127 4 0 0 0 0 102128 4 0 0 0 0 98128 4 0 0 0 0 88129 4 0 0 0 0 129130 4 0 0 0 0 86130 4 0 0 0 0 M STY 4 1 DAT 2 DAT 3 DAT 4 DAT M SAL 1 1 73 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 76 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M SAL 3 1 124 M SDT 3 MRV_IMPLICIT_H M SDD 3 0.0000 0.0000 DR ALL 0 0 M SED 3 IMPL_H1 M SAL 4 1 127 M SDT 4 MRV_IMPLICIT_H M SDD 4 0.0000 0.0000 DR ALL 0 0 M SED 4 IMPL_H1 M END > 1,954 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CN(C)Cc1cn(CCNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1 > 1,775.15 > 4.96 > 23 > 7 > 14 > 46 $$$$ Mrv2206 07082205062D 207227 0 0 0 0 999 V2000 27.2668 -29.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4742 -29.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8797 -30.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0779 -31.0256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4834 -31.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6908 -31.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0963 -31.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4926 -30.5680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0871 -29.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8889 -29.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4834 -28.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7000 -30.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1055 -30.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3037 -31.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3129 -30.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1147 -29.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3221 -29.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1239 -28.8519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7276 -30.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7184 -31.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9165 -32.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6809 -32.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6219 -33.1886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2529 -33.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1082 -34.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7393 -35.0636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5946 -35.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8188 -36.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2256 -36.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0809 -37.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7119 -37.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5672 -38.5631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1983 -39.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9740 -38.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6051 -39.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4604 -40.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6846 -40.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5399 -41.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1119 -41.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7233 -42.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0041 -43.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4727 -43.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6605 -43.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1290 -44.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3272 -45.2666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6268 -45.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4821 -46.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7063 -46.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0753 -46.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2995 -46.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1548 -47.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3791 -47.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7480 -47.1064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9723 -47.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8928 -46.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6685 -46.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2200 -45.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9957 -45.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3062 -44.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3797 -43.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9111 -42.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7978 -41.6107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 -39.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8211 -33.3867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3851 -32.6863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8705 -31.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0687 -32.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4650 -30.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2576 -30.9112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4558 -31.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2484 -31.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4466 -32.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8521 -30.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6539 -29.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6447 -30.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2392 -29.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0410 -29.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6355 -28.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4374 -27.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0318 -30.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6263 -29.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2300 -31.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0226 -31.2544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2208 -32.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6263 -32.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8141 -32.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4255 -33.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6083 -33.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2979 -34.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4807 -34.2014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1703 -34.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6771 -35.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3531 -35.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0427 -35.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2256 -35.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9151 -36.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4219 -37.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1115 -38.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6183 -38.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4354 -38.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7458 -37.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5630 -37.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9516 -37.0689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7638 -37.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4148 -36.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1792 -37.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2926 -37.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 -38.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7574 -37.7089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3884 -38.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2056 -38.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7124 -38.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4019 -39.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9087 -40.1933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7259 -40.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2326 -40.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9222 -41.4954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.4290 -42.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1051 -41.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5983 -40.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5848 -39.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0780 -39.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2551 -38.9457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6416 -38.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8772 -38.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1350 -38.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2391 -37.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9975 -33.8048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7397 -33.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6171 -30.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 -29.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4097 -30.9112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6079 -31.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4005 -31.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5987 -32.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0042 -30.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7969 -30.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9950 -31.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3913 -29.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1932 -29.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4005 -28.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2024 -28.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1840 -30.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7784 -29.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5803 -28.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.5711 -29.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1655 -29.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9674 -28.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5619 -27.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7692 -30.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5619 -30.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7600 -31.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1563 -30.3392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9582 -29.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5527 -28.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3545 -28.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9490 -30.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1471 -31.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.5435 -29.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3361 -30.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.5342 -31.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9306 -29.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7232 -29.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3742 -29.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.0573 -29.8373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.8331 -29.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4641 -30.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2399 -29.8072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.8709 -30.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7262 -31.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.6467 -30.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2777 -30.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0535 -30.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6845 -30.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.4602 -30.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6050 -29.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3807 -29.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0117 -29.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8670 -30.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.4981 -31.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.4391 -32.1641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.2034 -32.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4842 -33.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2964 -33.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8279 -32.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6401 -32.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.2345 -32.3366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.9623 -32.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7380 -32.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.3691 -32.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.2244 -33.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8554 -34.3195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.6311 -34.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.2622 -34.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.1175 -35.3823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.7485 -35.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3417 -35.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.7107 -35.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.4486 -34.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.8176 -33.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0004 -33.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.5471 -31.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7349 -31.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2989 -31.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.0913 -31.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8285 -30.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.0040 -30.6573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 50 56 1 0 0 0 0 49 57 4 0 0 0 0 57 58 4 0 0 0 0 46 58 4 0 0 0 0 58 59 4 0 0 0 0 44 59 4 0 0 0 0 43 60 4 0 0 0 0 60 61 4 0 0 0 0 40 61 4 0 0 0 0 61 62 4 0 0 0 0 38 62 4 0 0 0 0 37 63 4 0 0 0 0 33 63 4 0 0 0 0 23 64 4 0 0 0 0 64 65 4 0 0 0 0 21 65 4 0 0 0 0 4 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 69 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 76 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 4 0 0 0 0 86 87 4 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 91 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 4 0 0 0 0 98 99 4 0 0 0 0 99100 4 0 0 0 0 100101 4 0 0 0 0 101102 1 0 0 0 0 102103 4 0 0 0 0 103104 4 0 0 0 0 104105 4 0 0 0 0 105106 4 0 0 0 0 106107 4 0 0 0 0 107108 1 0 0 0 0 108109 4 0 0 0 0 109110 4 0 0 0 0 110111 4 0 0 0 0 111112 4 0 0 0 0 112113 4 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 117119 1 0 0 0 0 119120 1 0 0 0 0 114120 1 0 0 0 0 113121 4 0 0 0 0 121122 4 0 0 0 0 110122 4 0 0 0 0 122123 4 0 0 0 0 108123 4 0 0 0 0 107124 4 0 0 0 0 124125 4 0 0 0 0 104125 4 0 0 0 0 125126 4 0 0 0 0 102126 4 0 0 0 0 101127 4 0 0 0 0 97127 4 0 0 0 0 87128 4 0 0 0 0 128129 4 0 0 0 0 85129 4 0 0 0 0 83130 1 0 0 0 0 130131 2 0 0 0 0 130132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 132136 1 0 0 0 0 136137 1 0 0 0 0 137138 2 0 0 0 0 137139 1 0 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 139143 1 0 0 0 0 143144 1 0 0 0 0 144145 2 0 0 0 0 144146 1 0 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 146150 1 0 0 0 0 150151 1 0 0 0 0 151152 2 0 0 0 0 151153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 155156 1 0 0 0 0 153157 1 0 0 0 0 157158 2 0 0 0 0 157159 1 0 0 0 0 159160 1 0 0 0 0 160161 1 0 0 0 0 160162 1 0 0 0 0 162163 1 0 0 0 0 163164 4 0 0 0 0 164165 4 0 0 0 0 165166 1 0 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 168169 1 0 0 0 0 169170 2 0 0 0 0 169171 1 0 0 0 0 171172 1 0 0 0 0 172173 1 0 0 0 0 173174 1 0 0 0 0 174175 1 0 0 0 0 175176 4 0 0 0 0 176177 4 0 0 0 0 177178 4 0 0 0 0 178179 4 0 0 0 0 179180 1 0 0 0 0 180181 4 0 0 0 0 181182 4 0 0 0 0 182183 4 0 0 0 0 183184 4 0 0 0 0 184185 4 0 0 0 0 185186 1 0 0 0 0 186187 4 0 0 0 0 187188 4 0 0 0 0 188189 4 0 0 0 0 189190 4 0 0 0 0 190191 4 0 0 0 0 191192 1 0 0 0 0 192193 1 0 0 0 0 193194 1 0 0 0 0 194195 1 0 0 0 0 195196 1 0 0 0 0 195197 1 0 0 0 0 197198 1 0 0 0 0 192198 1 0 0 0 0 191199 4 0 0 0 0 199200 4 0 0 0 0 188200 4 0 0 0 0 200201 4 0 0 0 0 186201 4 0 0 0 0 185202 4 0 0 0 0 202203 4 0 0 0 0 182203 4 0 0 0 0 203204 4 0 0 0 0 180204 4 0 0 0 0 179205 4 0 0 0 0 175205 4 0 0 0 0 165206 4 0 0 0 0 206207 4 0 0 0 0 163207 4 0 0 0 0 M STY 6 1 DAT 2 DAT 3 DAT 4 DAT 5 DAT 6 DAT M SAL 1 1 59 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 62 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M SAL 3 1 123 M SDT 3 MRV_IMPLICIT_H M SDD 3 0.0000 0.0000 DR ALL 0 0 M SED 3 IMPL_H1 M SAL 4 1 126 M SDT 4 MRV_IMPLICIT_H M SDD 4 0.0000 0.0000 DR ALL 0 0 M SED 4 IMPL_H1 M SAL 5 1 201 M SDT 5 MRV_IMPLICIT_H M SDD 5 0.0000 0.0000 DR ALL 0 0 M SED 5 IMPL_H1 M SAL 6 1 204 M SDT 6 MRV_IMPLICIT_H M SDD 6 0.0000 0.0000 DR ALL 0 0 M SED 6 IMPL_H1 M END > 1,955 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CN(CCC)C(=O)CN(Cc1cn(CCNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1)C(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)C(=O)CN(C)Cc1cn(CCNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1 > 2,831.44 > 8.32 > 36 > 10 > 21 > 75 $$$$ Mrv2206 07082205062D 284311 0 0 0 0 999 V2000 33.5097 -34.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6440 -34.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4161 -35.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5504 -35.9391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9126 -36.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1405 -36.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0062 -35.3577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5027 -36.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6369 -37.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4090 -37.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5433 -38.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7306 -36.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0928 -36.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2271 -37.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3207 -36.6368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1864 -35.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4143 -35.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2801 -34.7181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7765 -36.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6829 -37.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8172 -37.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2375 -38.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6168 -39.2939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2470 -40.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4234 -40.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0536 -40.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2300 -40.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7762 -40.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8602 -41.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0366 -41.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6668 -42.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8432 -42.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4734 -43.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9271 -43.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5573 -44.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7337 -44.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2800 -43.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4564 -44.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0115 -44.7041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2133 -44.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5242 -44.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7868 -44.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7383 -43.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0009 -43.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2682 -43.7655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6811 -43.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8575 -43.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4038 -42.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7736 -41.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3199 -41.1188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4963 -41.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0425 -40.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4124 -39.7408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9586 -39.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2359 -39.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6897 -40.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5972 -41.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0509 -42.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8666 -42.5722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4273 -43.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1648 -43.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9331 -43.3716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6498 -43.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4308 -39.1596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5546 -38.3439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3224 -36.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4567 -37.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9602 -35.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7323 -35.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.8666 -36.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6387 -37.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7730 -37.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3701 -35.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2359 -34.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1422 -35.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7800 -35.2414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6457 -34.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2836 -33.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1493 -33.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5521 -35.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1823 -36.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1899 -35.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9620 -35.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.0963 -36.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4585 -36.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5069 -37.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7386 -37.7610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.5302 -38.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1173 -39.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9089 -39.9371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.4960 -40.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2915 -40.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.2875 -41.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8746 -41.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6662 -42.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2533 -43.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.0449 -44.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6320 -44.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4236 -45.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6281 -45.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0410 -45.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2455 -45.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9547 -46.0782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1306 -46.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5510 -46.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7528 -46.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5341 -45.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7359 -45.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0981 -45.9384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4033 -45.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6078 -45.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0207 -45.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2291 -44.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6421 -43.7546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8466 -43.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2595 -43.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4679 -42.5954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8808 -42.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2634 -42.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8505 -42.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0247 -44.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6117 -44.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4353 -44.6468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1138 -45.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9120 -45.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6010 -44.7911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.2494 -44.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2153 -37.1232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.6602 -36.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.5998 -34.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4655 -33.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.3719 -35.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.0097 -34.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8754 -33.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5132 -33.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5062 -35.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2782 -36.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4125 -36.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.9160 -35.6484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.7818 -34.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4196 -34.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2853 -33.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6881 -35.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3259 -35.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1917 -34.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.0980 -35.7065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.2323 -36.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5945 -37.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7288 -37.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7358 -35.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5079 -35.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6422 -36.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.1457 -34.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.0114 -34.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6492 -33.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5150 -32.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9178 -35.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5556 -34.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.0521 -36.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8242 -36.3461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.9584 -37.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3206 -37.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5224 -37.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.0775 -38.1697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.2539 -38.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8841 -38.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.0605 -39.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.6907 -39.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1444 -40.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.8671 -39.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4973 -40.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6737 -40.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3039 -41.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.7576 -42.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3878 -42.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8416 -43.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6651 -43.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0350 -42.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8585 -42.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3034 -41.8998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.1017 -42.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.7907 -41.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5281 -42.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5766 -42.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3141 -43.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0467 -42.8384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.6338 -43.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4574 -43.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9111 -44.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5413 -44.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9951 -45.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.8186 -45.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2724 -46.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9026 -46.8631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.3563 -47.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0790 -46.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6252 -46.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7177 -44.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2640 -44.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4483 -44.0317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.8876 -43.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1501 -42.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3818 -43.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.5812 -41.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6008 -38.8076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.3691 -38.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.4620 -35.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3277 -35.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.2340 -36.1135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.3683 -36.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1404 -37.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2747 -38.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8718 -35.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6439 -35.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7782 -36.6950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.2817 -35.3577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.1475 -34.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3754 -34.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2411 -33.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0538 -35.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6916 -35.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5573 -34.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 268276 4 0 0 0 0 276277 4 0 0 0 0 265277 4 0 0 0 0 277278 4 0 0 0 0 263278 4 0 0 0 0 262279 4 0 0 0 0 279280 4 0 0 0 0 259280 4 0 0 0 0 280281 4 0 0 0 0 257281 4 0 0 0 0 256282 4 0 0 0 0 252282 4 0 0 0 0 242283 4 0 0 0 0 283284 4 0 0 0 0 240284 4 0 0 0 0 M STY 8 1 DAT 2 DAT 3 DAT 4 DAT 5 DAT 6 DAT 7 DAT 8 DAT M SAL 1 1 59 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 62 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M SAL 3 1 123 M SDT 3 MRV_IMPLICIT_H M SDD 3 0.0000 0.0000 DR ALL 0 0 M SED 3 IMPL_H1 M SAL 4 1 126 M SDT 4 MRV_IMPLICIT_H M SDD 4 0.0000 0.0000 DR ALL 0 0 M SED 4 IMPL_H1 M SAL 5 1 200 M SDT 5 MRV_IMPLICIT_H M SDD 5 0.0000 0.0000 DR ALL 0 0 M SED 5 IMPL_H1 M SAL 6 1 203 M SDT 6 MRV_IMPLICIT_H M SDD 6 0.0000 0.0000 DR ALL 0 0 M SED 6 IMPL_H1 M SAL 7 1 278 M SDT 7 MRV_IMPLICIT_H M SDD 7 0.0000 0.0000 DR ALL 0 0 M SED 7 IMPL_H1 M SAL 8 1 281 M SDT 8 MRV_IMPLICIT_H M SDD 8 0.0000 0.0000 DR ALL 0 0 M SED 8 IMPL_H1 M END > 1,956 > CCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CN(Cc1cn(CCNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1)C(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)C(=O)CN(Cc1cn(CCNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1)C(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)C(=O)CN(C)Cc1cn(CCNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1 > 3,887.73 > 11.69 > 49 > 13 > 28 > 104 $$$$ Mrv2206 07082205062D 360394 0 0 0 0 999 V2000 34.2000 -46.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2377 -46.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9703 -47.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0080 -48.1454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3131 -48.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5805 -48.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5428 -47.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8856 -48.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9233 -49.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6559 -49.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6935 -50.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 -48.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4582 -48.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4958 -49.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7256 -48.3412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6879 -47.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9554 -47.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9177 -46.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2605 -47.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0307 -48.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0684 -49.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4238 -50.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7143 -50.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2604 -51.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4368 -51.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9829 -52.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1593 -52.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7897 -51.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7054 -52.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8818 -52.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4279 -53.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6043 -53.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1504 -54.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5200 -54.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0661 -55.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2425 -55.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8729 -54.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0493 -54.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5259 -55.3761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7577 -55.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0201 -55.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3312 -54.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3799 -54.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6910 -53.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9188 -54.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4039 -53.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5804 -53.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2107 -52.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6647 -51.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2950 -51.1467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4715 -51.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1019 -50.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5558 -49.6716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1862 -48.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3793 -49.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7490 -50.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4882 -51.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8579 -52.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6533 -52.8893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1175 -53.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8063 -54.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6046 -54.0435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3268 -54.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5385 -50.8594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7573 -50.0639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7405 -48.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7782 -49.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4354 -48.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1680 -48.4595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.2056 -49.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5108 -49.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5484 -50.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8629 -48.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8252 -47.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5954 -48.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2903 -47.9496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.2526 -47.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9475 -46.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9098 -45.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0229 -48.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5689 -49.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.7178 -47.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4503 -48.2637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.4880 -49.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7931 -49.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0249 -49.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5014 -49.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6779 -49.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2240 -50.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4004 -50.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9465 -51.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3161 -51.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1229 -51.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6690 -51.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8454 -51.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3915 -52.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7611 -53.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3072 -53.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6768 -54.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5004 -54.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9543 -53.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7779 -54.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3013 -53.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.0695 -53.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8071 -53.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4960 -53.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4473 -54.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1362 -55.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9084 -54.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.4233 -55.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2468 -55.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6165 -56.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1625 -56.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5322 -57.5945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.3557 -57.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7254 -58.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2714 -59.0696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.6411 -59.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4479 -59.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0782 -58.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3390 -56.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9693 -56.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1739 -55.8518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.7097 -54.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0209 -54.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2226 -54.6977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5847 -53.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9462 -50.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.7444 -50.3561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.1452 -47.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1075 -46.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.8778 -48.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.9155 -49.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2206 -49.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2582 -50.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5727 -47.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3052 -48.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3429 -48.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.0001 -47.6885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.9624 -46.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2299 -46.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1922 -45.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7327 -48.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4276 -47.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3899 -46.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.1601 -48.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.1978 -48.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5029 -49.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7704 -48.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8550 -47.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5876 -47.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6253 -48.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.2825 -47.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.2448 -46.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5122 -46.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4745 -45.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0150 -47.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5611 -48.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.7099 -47.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4425 -47.8069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.4802 -48.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7853 -49.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0171 -48.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4936 -49.4126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.6700 -49.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2161 -50.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3925 -50.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.9386 -50.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3082 -51.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.1150 -50.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6611 -51.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8376 -51.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3836 -51.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.7533 -52.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2993 -53.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6690 -54.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4925 -54.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.9464 -53.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7700 -53.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2147 -54.2408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.0130 -54.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7019 -54.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4395 -54.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4881 -53.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2257 -52.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3602 -52.1098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.1759 -51.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6298 -51.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.4534 -51.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8230 -52.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6466 -52.1321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.1005 -51.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9241 -51.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2937 -52.2295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.1173 -52.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8398 -52.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0162 -52.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3691 -52.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5455 -52.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.9583 -53.3032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.7992 -52.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.0617 -53.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2935 -52.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.5768 -52.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9383 -50.1075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.7366 -49.8993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.1374 -47.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0997 -46.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.8699 -47.7416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.5648 -47.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5271 -46.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2220 -46.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9076 -48.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6402 -48.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6779 -49.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.3351 -48.5005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.2974 -47.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9923 -47.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9546 -46.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0676 -48.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7625 -48.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7248 -47.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.4951 -48.8146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.5328 -49.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8379 -50.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8756 -50.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1900 -48.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9225 -48.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9602 -49.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.6174 -48.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.5797 -47.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.2746 -47.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.2369 -46.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3500 -48.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0449 -48.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.3877 -49.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.1202 -49.8877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.4107 -50.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8873 -51.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.0637 -51.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.7629 -52.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.9646 -52.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7458 -53.0207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.3253 -53.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.1236 -53.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.1064 -54.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6859 -54.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.4671 -55.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.0465 -56.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.8277 -57.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.4071 -57.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.1883 -58.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.3900 -58.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8105 -58.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.0122 -58.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7115 -59.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.8879 -59.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3007 -59.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5052 -59.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2970 -58.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5016 -58.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2111 -57.6715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.3869 -57.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8075 -57.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0092 -57.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7903 -58.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9920 -58.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.7732 -59.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9749 -59.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3954 -58.7502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.5971 -58.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6143 -57.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4126 -57.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3698 -58.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1681 -58.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8570 -58.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.8842 -58.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6797 -58.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.3746 -57.8572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.0294 -57.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.4006 -52.5405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.0955 -52.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.6437 -49.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.3532 -48.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.4576 -49.3845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61.7482 -50.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.5621 -50.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8526 -51.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.9811 -48.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.7951 -48.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.0856 -49.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.3185 -48.2436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.0280 -47.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.2140 -47.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.9235 -46.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1325 -48.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6559 -47.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.3654 -46.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.4699 -47.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.9933 -47.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7028 -46.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.2263 -45.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7604 -48.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.5744 -48.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.8649 -49.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.0978 -48.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 66.8073 -47.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.3308 -46.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.0403 -45.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.9118 -48.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.2023 -49.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.4352 -47.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.2492 -47.7753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.5397 -48.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.7727 -47.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.5866 -47.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.1739 -46.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.9064 -47.0720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 72.6440 -46.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.3329 -47.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.0704 -46.7867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 74.7593 -47.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.7107 -48.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 75.4969 -46.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.1858 -47.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.9233 -46.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.6122 -47.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 78.3498 -47.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.3985 -46.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.1360 -45.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.8249 -46.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.7763 -47.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.4651 -47.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.5028 -48.4020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.2983 -48.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.6679 -49.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.4915 -49.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.9454 -48.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.7690 -48.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.2924 -48.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 85.0606 -48.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85.7982 -48.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.4871 -48.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.4384 -49.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.1273 -49.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 87.8649 -49.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 88.5538 -49.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 88.5051 -50.6996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 89.1940 -51.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.7675 -51.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.0786 -50.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85.7009 -49.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85.0120 -49.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.2137 -49.4617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 82.5758 -47.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.7522 -47.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.2373 -47.2873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 79.0387 -47.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.7719 -47.8860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 70.9563 -48.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 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0 0 0 297299 1 0 0 0 0 299300 1 0 0 0 0 300301 1 0 0 0 0 301302 1 0 0 0 0 299303 1 0 0 0 0 303304 1 0 0 0 0 304305 2 0 0 0 0 304306 1 0 0 0 0 306307 1 0 0 0 0 307308 1 0 0 0 0 308309 1 0 0 0 0 306310 1 0 0 0 0 310311 2 0 0 0 0 310312 1 0 0 0 0 312313 1 0 0 0 0 313314 1 0 0 0 0 313315 1 0 0 0 0 315316 1 0 0 0 0 316317 4 0 0 0 0 317318 4 0 0 0 0 318319 1 0 0 0 0 319320 1 0 0 0 0 320321 1 0 0 0 0 321322 1 0 0 0 0 322323 2 0 0 0 0 322324 1 0 0 0 0 324325 1 0 0 0 0 325326 1 0 0 0 0 326327 1 0 0 0 0 327328 1 0 0 0 0 328329 4 0 0 0 0 329330 4 0 0 0 0 330331 4 0 0 0 0 331332 4 0 0 0 0 332333 1 0 0 0 0 333334 4 0 0 0 0 334335 4 0 0 0 0 335336 4 0 0 0 0 336337 4 0 0 0 0 337338 4 0 0 0 0 338339 1 0 0 0 0 339340 4 0 0 0 0 340341 4 0 0 0 0 341342 4 0 0 0 0 342343 4 0 0 0 0 343344 4 0 0 0 0 344345 1 0 0 0 0 345346 1 0 0 0 0 346347 1 0 0 0 0 347348 1 0 0 0 0 348349 1 0 0 0 0 348350 1 0 0 0 0 350351 1 0 0 0 0 345351 1 0 0 0 0 344352 4 0 0 0 0 352353 4 0 0 0 0 341353 4 0 0 0 0 353354 4 0 0 0 0 339354 4 0 0 0 0 338355 4 0 0 0 0 355356 4 0 0 0 0 335356 4 0 0 0 0 356357 4 0 0 0 0 333357 4 0 0 0 0 332358 4 0 0 0 0 328358 4 0 0 0 0 318359 4 0 0 0 0 359360 4 0 0 0 0 316360 4 0 0 0 0 M STY 8 1 DAT 2 DAT 3 DAT 4 DAT 5 DAT 6 DAT 7 DAT 8 DAT M STY 2 9 DAT 10 DAT M SAL 1 1 59 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 62 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M SAL 3 1 123 M SDT 3 MRV_IMPLICIT_H M SDD 3 0.0000 0.0000 DR ALL 0 0 M SED 3 IMPL_H1 M SAL 4 1 126 M SDT 4 MRV_IMPLICIT_H M SDD 4 0.0000 0.0000 DR ALL 0 0 M SED 4 IMPL_H1 M SAL 5 1 200 M SDT 5 MRV_IMPLICIT_H M SDD 5 0.0000 0.0000 DR ALL 0 0 M SED 5 IMPL_H1 M SAL 6 1 203 M SDT 6 MRV_IMPLICIT_H M SDD 6 0.0000 0.0000 DR ALL 0 0 M SED 6 IMPL_H1 M SAL 7 1 276 M SDT 7 MRV_IMPLICIT_H M SDD 7 0.0000 0.0000 DR ALL 0 0 M SED 7 IMPL_H1 M SAL 8 1 279 M SDT 8 MRV_IMPLICIT_H M SDD 8 0.0000 0.0000 DR ALL 0 0 M SED 8 IMPL_H1 M SAL 9 1 354 M SDT 9 MRV_IMPLICIT_H M SDD 9 0.0000 0.0000 DR ALL 0 0 M SED 9 IMPL_H1 M SAL 10 1 357 M SDT 10 MRV_IMPLICIT_H M SDD 10 0.0000 0.0000 DR ALL 0 0 M SED 10 IMPL_H1 M END > 1,957 > CCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CN(Cc1cn(CCNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1)C(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)C(=O)CN(Cc1cn(CCNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1)C(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)C(=O)CN(Cc1cn(CNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1)C(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)C(=O)CN(C)Cc1cn(CCNC(=O)CCCOc2cccc(c2)-c2nc3ccc(cc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)nn1 > 4,929.99 > 15.16 > 62 > 16 > 35 > 132 $$$$ Mrv2206 07082205062D 41 46 0 0 0 0 999 V2000 9.9655 -3.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6799 -3.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3944 -3.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1089 -3.3142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8233 -3.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8233 -4.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5378 -3.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2523 -3.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9668 -3.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6812 -3.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3957 -3.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3957 -2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1102 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8246 -2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8246 -3.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5391 -3.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2928 -3.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8448 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6698 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0823 -4.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6698 -5.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0823 -6.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9028 -6.2338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0743 -7.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7888 -7.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7888 -8.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0743 -8.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0743 -9.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7888 -9.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7888 -10.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0743 -11.1658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0743 -11.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3599 -10.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3599 -9.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3599 -8.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3599 -7.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7468 -6.9013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8448 -5.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4323 -4.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6253 -4.5471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1102 -3.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 27 35 4 0 0 0 0 35 36 4 0 0 0 0 24 36 4 0 0 0 0 36 37 4 0 0 0 0 22 37 4 0 0 0 0 21 38 4 0 0 0 0 38 39 4 0 0 0 0 18 39 4 0 0 0 0 39 40 4 0 0 0 0 16 40 4 0 0 0 0 15 41 4 0 0 0 0 11 41 4 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 37 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 40 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,958 > CCCNC(=O)CCCOc1cccc(c1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1 > 551.70 > 4.69 > 6 > 3 > 6 > 10 $$$$ Mrv2206 07082205062D 39 41 0 0 0 0 999 V2000 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -13.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 19 32 1 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 11 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 9 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > 1,959 > CCCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O > 568.62 > -5.65 > 15 > 11 > 3 > 10 $$$$ Mrv2206 07082205062D 118125 0 0 0 0 999 V2000 13.6079 -13.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6079 -14.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3223 -14.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3223 -15.4626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6079 -15.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8934 -15.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8934 -14.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1789 -15.8751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1789 -16.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8934 -17.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8934 -17.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4644 -15.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7500 -15.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7500 -16.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0355 -15.4626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3210 -15.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6066 -15.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 -15.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1776 -15.4626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4239 -15.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8719 -15.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 -15.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 -14.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -14.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 -14.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -14.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 -14.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 -13.4414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 -13.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -12.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -12.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -12.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 -12.3652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 -13.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 -13.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 -13.7001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 -14.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -14.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -15.3799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -13.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -14.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 -14.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6383 -15.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 -16.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 -16.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8245 -17.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7943 -16.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1299 -17.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 -15.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0997 -15.7249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9437 -14.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4286 -14.2175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6316 -13.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -12.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 -11.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -10.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 -11.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 -10.6854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 -12.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 -12.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2844 -14.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0914 -14.6421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0355 -14.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3210 -14.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6066 -14.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3210 -13.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0368 -15.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0368 -16.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7513 -15.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4657 -15.8751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4657 -16.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1802 -15.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8947 -15.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6092 -15.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3236 -15.8751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0773 -15.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6293 -16.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4498 -16.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9347 -16.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7552 -16.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2401 -17.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0606 -17.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3962 -16.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5455 -17.8962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3660 -17.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8509 -18.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5154 -19.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0003 -19.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6648 -20.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8443 -20.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3594 -20.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6949 -19.3173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5389 -20.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2033 -20.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3828 -20.9971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6882 -21.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3527 -22.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8376 -22.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6581 -22.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1430 -23.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9635 -23.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4484 -24.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8074 -24.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2924 -25.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9870 -24.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6514 -25.1742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5020 -23.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6816 -23.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5087 -21.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9936 -22.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8208 -19.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3057 -20.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1564 -19.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9768 -18.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6714 -18.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0070 -17.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2168 -16.8671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4099 -16.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 42 51 1 0 0 0 0 51 52 1 0 0 0 0 40 53 1 0 0 0 0 34 53 1 0 0 0 0 53 54 1 0 0 0 0 32 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 30 59 1 0 0 0 0 59 60 1 0 0 0 0 21 61 4 0 0 0 0 61 62 4 0 0 0 0 19 62 4 0 0 0 0 15 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 4 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 4 0 0 0 0 76 77 4 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 100103 1 0 0 0 0 103104 1 0 0 0 0 103105 1 0 0 0 0 105106 1 0 0 0 0 105107 1 0 0 0 0 98107 1 0 0 0 0 107108 1 0 0 0 0 96109 1 0 0 0 0 90109 1 0 0 0 0 109110 1 0 0 0 0 88111 1 0 0 0 0 111112 1 0 0 0 0 111113 1 0 0 0 0 113114 1 0 0 0 0 113115 1 0 0 0 0 86115 1 0 0 0 0 115116 1 0 0 0 0 77117 4 0 0 0 0 117118 4 0 0 0 0 75118 4 0 0 0 0 M END > 1,960 > CCCN(CC(=O)N(CCC)CC(=O)N(CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(N)=O)C(=O)CN(C)CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1 > 1,694.90 > -14.55 > 39 > 23 > 8 > 44 $$$$ Mrv2206 07082205062D 182193 0 0 0 0 999 V2000 -20.7725 -13.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7725 -12.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4869 -11.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4869 -11.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -22.2014 -10.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9159 -11.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9159 -11.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.6303 -10.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -23.6303 -9.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.3448 -11.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.0593 -10.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.7737 -11.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.4882 -10.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -26.5745 -9.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.3814 -9.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.7170 -8.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.2321 -8.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.5676 -7.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.0827 -6.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.4183 -6.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.2387 -6.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.9333 -5.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -27.2689 -4.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7840 -4.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.1195 -3.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.6346 -2.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.9702 -1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.7906 -1.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.1262 -1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.6413 -0.3509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -28.9467 -0.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.4316 -1.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.2521 -1.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -29.0960 -2.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.5810 -3.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -30.4014 -2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.7370 -2.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -31.5575 -2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.8930 -1.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -32.7135 -1.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -32.0424 -2.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -32.8629 -2.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -31.7068 -3.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -32.1918 -4.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -30.8864 -3.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.5508 -4.3556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.2756 -2.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.9400 -3.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.8141 -2.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.3292 -2.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.4786 -3.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.6581 -3.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.9635 -4.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.6279 -4.8730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.7939 -10.4320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -27.2419 -11.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.7725 -10.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7725 -9.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.0580 -11.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3435 -10.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.3435 -9.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0580 -9.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0580 -8.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6290 -11.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6290 -11.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.9146 -10.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.9146 -9.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2001 -9.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2001 -8.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4856 -8.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.3994 -7.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5924 -7.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2569 -6.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4364 -6.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1008 -5.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2803 -5.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9448 -4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4297 -4.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1243 -4.7228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7887 -3.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9683 -3.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4833 -4.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6629 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1779 -5.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5135 -5.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3340 -5.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8189 -5.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6695 -6.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1846 -7.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5202 -8.1462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3641 -7.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8792 -7.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0587 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7232 -7.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9027 -7.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5671 -6.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7467 -6.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4178 -7.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5973 -7.6288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7533 -8.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 -9.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5738 -8.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9094 -9.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0286 -6.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2081 -6.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3273 -3.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5068 -3.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8122 -3.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4767 -2.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6327 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1176 -2.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1799 -7.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.7320 -8.5701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.2001 -11.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4856 -10.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4856 -9.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7712 -11.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.7712 -11.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4856 -12.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4856 -13.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0567 -10.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3422 -11.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3422 -11.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6277 -10.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.6277 -9.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3422 -9.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3422 -8.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9133 -11.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1988 -10.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1988 -9.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4843 -11.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7699 -10.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0554 -11.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3409 -10.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6264 -11.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8728 -10.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3207 -11.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5003 -11.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0153 -11.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1949 -11.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7099 -12.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8895 -12.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 -11.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 -13.1432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -13.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 -13.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -13.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 -14.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -14.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -13.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 -12.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -12.8845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -12.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -11.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -11.2047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 -12.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 -12.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 -11.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -11.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -10.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 -9.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3757 -8.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 -10.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 -9.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 -10.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 -10.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -11.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 -12.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 -14.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 -15.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 -15.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -15.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 -15.8992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 -14.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 -14.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7332 -12.1140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5402 -11.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4843 -11.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7699 -12.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0554 -11.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7699 -13.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 36 45 1 0 0 0 0 45 46 1 0 0 0 0 34 47 1 0 0 0 0 28 47 1 0 0 0 0 47 48 1 0 0 0 0 26 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 24 53 1 0 0 0 0 53 54 1 0 0 0 0 15 55 4 0 0 0 0 55 56 4 0 0 0 0 13 56 4 0 0 0 0 4 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 60 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 4 0 0 0 0 71 72 4 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 95 98 1 0 0 0 0 98 99 1 0 0 0 0 98100 1 0 0 0 0 100101 1 0 0 0 0 100102 1 0 0 0 0 93102 1 0 0 0 0 102103 1 0 0 0 0 91104 1 0 0 0 0 85104 1 0 0 0 0 104105 1 0 0 0 0 83106 1 0 0 0 0 106107 1 0 0 0 0 106108 1 0 0 0 0 108109 1 0 0 0 0 108110 1 0 0 0 0 81110 1 0 0 0 0 110111 1 0 0 0 0 72112 4 0 0 0 0 112113 4 0 0 0 0 70113 4 0 0 0 0 66114 1 0 0 0 0 114115 1 0 0 0 0 115116 2 0 0 0 0 115117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 117121 1 0 0 0 0 121122 1 0 0 0 0 122123 2 0 0 0 0 122124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 124128 1 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 129131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135136 4 0 0 0 0 136137 4 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 142143 2 0 0 0 0 142144 1 0 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 149150 1 0 0 0 0 150151 1 0 0 0 0 151152 1 0 0 0 0 151153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 154156 1 0 0 0 0 156157 1 0 0 0 0 157158 1 0 0 0 0 158159 1 0 0 0 0 159160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 160163 1 0 0 0 0 163164 1 0 0 0 0 163165 1 0 0 0 0 165166 1 0 0 0 0 165167 1 0 0 0 0 158167 1 0 0 0 0 167168 1 0 0 0 0 156169 1 0 0 0 0 150169 1 0 0 0 0 169170 1 0 0 0 0 148171 1 0 0 0 0 171172 1 0 0 0 0 171173 1 0 0 0 0 173174 1 0 0 0 0 173175 1 0 0 0 0 146175 1 0 0 0 0 175176 1 0 0 0 0 137177 4 0 0 0 0 177178 4 0 0 0 0 135178 4 0 0 0 0 131179 1 0 0 0 0 179180 1 0 0 0 0 180181 1 0 0 0 0 180182 2 0 0 0 0 M END > 1,961 > CCCN(CC(=O)N(C)CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CN(CCC)C(=O)N(CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(N)=O > 2,611.93 > -21.48 > 58 > 34 > 12 > 68 $$$$ Mrv2206 07082205062D 246261 0 0 0 0 999 V2000 -25.9941 -15.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.9941 -14.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7085 -14.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7085 -13.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -27.4230 -13.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.1375 -13.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.1375 -14.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.8519 -13.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -28.8519 -12.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.5664 -13.4468 0.0000 C 0 0 0 0 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0 0 0 0 237239 1 0 0 0 0 210239 1 0 0 0 0 239240 1 0 0 0 0 201241 4 0 0 0 0 241242 4 0 0 0 0 199242 4 0 0 0 0 195243 1 0 0 0 0 243244 1 0 0 0 0 244245 1 0 0 0 0 244246 2 0 0 0 0 M END > 1,962 > CCCN(CC(=O)N(C)CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CN(CCC)C(=O)N(CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)N(CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(N)=O > 3,528.96 > -27.87 > 78 > 45 > 16 > 92 $$$$ Mrv2206 07082205062D 130137 0 0 0 0 999 V2000 -13.1603 -7.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1603 -8.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8748 -8.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8748 -9.5471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.5893 -9.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3038 -9.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3038 -8.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0182 -9.9596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0182 -10.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3038 -11.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3038 -12.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7327 -9.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4472 -9.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4472 -10.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1616 -9.5471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.1616 -8.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4472 -8.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4472 -7.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8761 -9.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8761 -10.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.5906 -9.5471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.5906 -8.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3051 -8.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3051 -7.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3051 -9.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3051 -10.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.0195 -9.5471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.7340 -9.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4485 -9.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.1629 -9.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.8774 -9.5471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.6311 -9.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.1831 -9.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.0036 -9.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.4885 -8.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.3090 -8.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.7939 -8.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.6144 -8.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.9500 -8.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -29.0993 -7.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -29.9198 -7.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.4047 -6.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.2252 -7.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -31.7101 -6.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -32.5306 -6.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -32.8662 -7.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -33.6867 -7.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -34.1716 -6.6223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -34.0222 -8.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -33.5373 -8.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -33.8728 -9.4645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -32.7168 -8.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -32.2319 -9.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -32.5674 -10.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -33.3879 -10.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -33.7235 -10.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -34.5440 -10.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -35.0289 -10.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -33.2386 -11.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -33.5741 -12.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -32.4181 -11.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.9332 -12.1343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -32.0825 -10.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.2620 -10.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -32.3813 -7.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.5608 -7.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -31.3746 -5.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.8595 -4.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -30.5541 -5.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.2185 -4.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -30.0692 -6.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.2487 -6.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.7706 -8.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -23.9636 -8.7266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.0195 -8.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7340 -8.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4485 -8.7221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.7340 -7.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1603 -9.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1603 -10.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4459 -9.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7314 -9.9596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7314 -10.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0169 -9.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3025 -9.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5880 -9.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8735 -9.9596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1198 -9.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5678 -10.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 -10.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2624 -10.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4419 -10.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 -11.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 -11.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -10.5597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 -11.9808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 -11.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3462 -12.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -12.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 -13.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 -13.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 -12.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 -11.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 -11.7221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 -10.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -10.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 -10.0422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 -11.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 -11.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -10.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 -9.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -9.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -8.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -7.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0984 -9.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -8.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5834 -9.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -9.6973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 -10.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -11.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -12.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 -12.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 -13.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -14.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1968 -13.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 -14.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -13.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5022 -13.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9803 -10.9516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7873 -10.7801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 54 63 1 0 0 0 0 63 64 1 0 0 0 0 52 65 1 0 0 0 0 46 65 1 0 0 0 0 65 66 1 0 0 0 0 44 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 42 71 1 0 0 0 0 71 72 1 0 0 0 0 33 73 4 0 0 0 0 73 74 4 0 0 0 0 31 74 4 0 0 0 0 27 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 2 0 0 0 0 4 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 4 0 0 0 0 88 89 4 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 103105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 106108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 112115 1 0 0 0 0 115116 1 0 0 0 0 115117 1 0 0 0 0 117118 1 0 0 0 0 117119 1 0 0 0 0 110119 1 0 0 0 0 119120 1 0 0 0 0 108121 1 0 0 0 0 102121 1 0 0 0 0 121122 1 0 0 0 0 100123 1 0 0 0 0 123124 1 0 0 0 0 123125 1 0 0 0 0 125126 1 0 0 0 0 125127 1 0 0 0 0 98127 1 0 0 0 0 127128 1 0 0 0 0 89129 4 0 0 0 0 129130 4 0 0 0 0 87130 4 0 0 0 0 M END > 1,963 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)C(=O)N(CCC)C(=O)N(CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(N)=O)C(=O)CN(C)CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1 > 1,865.11 > -13.04 > 41 > 23 > 8 > 48 $$$$ Mrv2206 07082205062D 206217 0 0 0 0 999 V2000 -20.9928 -10.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9928 -11.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7072 -12.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7072 -13.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -22.4217 -13.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.1362 -13.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.1362 -12.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.8507 -13.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -23.8507 -14.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.1362 -14.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.1362 -15.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.5651 -13.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.2796 -13.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.2796 -14.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.9941 -13.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -25.9941 -12.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.2796 -11.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.2796 -10.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7085 -13.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7085 -14.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.4230 -13.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -27.4230 -12.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7085 -11.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.7085 -10.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.1375 -13.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.1375 -14.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.8519 -13.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -29.5664 -13.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.2809 -13.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -30.9954 -13.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -31.7098 -13.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -32.4635 -13.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -33.0155 -12.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -33.8360 -12.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -34.3209 -12.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -35.1414 -12.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -35.6263 -11.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -36.4468 -11.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -36.7824 -12.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -36.9318 -11.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -37.7522 -11.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -38.2372 -10.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -39.0576 -10.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -39.5426 -9.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -40.3630 -9.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -40.6986 -10.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -41.5191 -10.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -42.0040 -10.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -41.8546 -11.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -41.3697 -12.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -41.7053 -12.9517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -40.5492 -12.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -40.0643 -12.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -40.3999 -13.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -41.2203 -13.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -41.5559 -14.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -42.3764 -14.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -42.8613 -13.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -41.0710 -15.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -41.4065 -15.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -40.2505 -14.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -39.7656 -15.6215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -39.9149 -14.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -39.0945 -14.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -40.2137 -11.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -39.3932 -11.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -39.2070 -9.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -39.6919 -8.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -38.3865 -9.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -38.0510 -8.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -37.9016 -9.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -37.0811 -9.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -32.6030 -12.0423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -31.7961 -12.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -28.8519 -12.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.5664 -11.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -29.5664 -10.9718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -30.2809 -12.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.9928 -13.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9928 -14.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.2783 -13.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5638 -13.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.5638 -14.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2783 -14.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.2783 -15.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.9928 -15.9218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.0790 -16.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.8860 -16.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.2215 -17.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.0420 -17.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.3776 -18.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1981 -18.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.5336 -19.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.0487 -20.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.3541 -19.4336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -25.6896 -20.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.5101 -20.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.8457 -21.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.6662 -21.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.0017 -21.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.5168 -22.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.6963 -22.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.3608 -21.6946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -26.2114 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0 0 0 0 0 -27.8155 -19.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -28.3005 -19.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.9951 -19.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.6595 -18.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.2985 -16.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.7464 -15.5863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.8494 -13.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8494 -12.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1349 -13.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.1349 -14.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4204 -14.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4204 -15.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4204 -13.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7059 -13.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7059 -14.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9915 -13.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.9915 -12.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7059 -11.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7059 -10.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2770 -13.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5625 -13.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5625 -12.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8481 -13.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.8481 -14.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5625 -14.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5625 -15.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1336 -13.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1336 -12.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4191 -13.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4191 -14.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7046 -14.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7046 -15.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7046 -13.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7046 -12.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9902 -13.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9902 -14.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2757 -13.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5612 -13.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8468 -13.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1323 -13.4468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3786 -13.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8266 -13.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0061 -13.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5212 -14.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 -14.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 -14.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 -14.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 -14.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 -15.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0899 -15.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -16.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -15.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 -16.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 -16.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 -15.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -15.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -15.2093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -14.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -14.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -13.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -14.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 -14.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 -14.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 -13.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -12.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 -12.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -11.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -12.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 -11.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 -13.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 -13.1845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -14.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -14.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -15.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 -16.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -17.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 -18.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 -17.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -18.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 -16.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -16.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2391 -14.4389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0461 -14.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 54 63 1 0 0 0 0 63 64 1 0 0 0 0 52 65 1 0 0 0 0 46 65 1 0 0 0 0 65 66 1 0 0 0 0 44 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 42 71 1 0 0 0 0 71 72 1 0 0 0 0 33 73 4 0 0 0 0 73 74 4 0 0 0 0 31 74 4 0 0 0 0 27 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 2 0 0 0 0 4 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 4 0 0 0 0 87 88 4 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 105107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 111114 1 0 0 0 0 114115 1 0 0 0 0 114116 1 0 0 0 0 116117 1 0 0 0 0 116118 1 0 0 0 0 109118 1 0 0 0 0 118119 1 0 0 0 0 107120 1 0 0 0 0 101120 1 0 0 0 0 120121 1 0 0 0 0 99122 1 0 0 0 0 122123 1 0 0 0 0 122124 1 0 0 0 0 124125 1 0 0 0 0 124126 1 0 0 0 0 97126 1 0 0 0 0 126127 1 0 0 0 0 88128 4 0 0 0 0 128129 4 0 0 0 0 86129 4 0 0 0 0 82130 1 0 0 0 0 130131 2 0 0 0 0 130132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 132136 1 0 0 0 0 136137 1 0 0 0 0 137138 2 0 0 0 0 137139 1 0 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 139143 1 0 0 0 0 143144 1 0 0 0 0 144145 2 0 0 0 0 144146 1 0 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 148149 1 0 0 0 0 146150 1 0 0 0 0 150151 2 0 0 0 0 150152 1 0 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 152156 1 0 0 0 0 156157 2 0 0 0 0 156158 1 0 0 0 0 158159 1 0 0 0 0 158160 1 0 0 0 0 160161 1 0 0 0 0 161162 1 0 0 0 0 162163 1 0 0 0 0 163164 4 0 0 0 0 164165 4 0 0 0 0 165166 1 0 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 168169 1 0 0 0 0 169170 1 0 0 0 0 170171 2 0 0 0 0 170172 1 0 0 0 0 172173 1 0 0 0 0 173174 1 0 0 0 0 174175 1 0 0 0 0 175176 1 0 0 0 0 176177 1 0 0 0 0 177178 1 0 0 0 0 178179 1 0 0 0 0 179180 1 0 0 0 0 179181 1 0 0 0 0 181182 1 0 0 0 0 182183 1 0 0 0 0 182184 1 0 0 0 0 184185 1 0 0 0 0 185186 1 0 0 0 0 186187 1 0 0 0 0 187188 1 0 0 0 0 188189 1 0 0 0 0 189190 1 0 0 0 0 188191 1 0 0 0 0 191192 1 0 0 0 0 191193 1 0 0 0 0 193194 1 0 0 0 0 193195 1 0 0 0 0 186195 1 0 0 0 0 195196 1 0 0 0 0 184197 1 0 0 0 0 178197 1 0 0 0 0 197198 1 0 0 0 0 176199 1 0 0 0 0 199200 1 0 0 0 0 199201 1 0 0 0 0 201202 1 0 0 0 0 201203 1 0 0 0 0 174203 1 0 0 0 0 203204 1 0 0 0 0 165205 4 0 0 0 0 205206 4 0 0 0 0 163206 4 0 0 0 0 M END > 1,964 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)C(=O)N(CCC)C(=O)N(CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)CC(N)=O)C(=O)CN(CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1)C(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)C(=O)N(CCC)C(=O)N(C)CCCn1cc(CCCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(O)C(O)C2O)nn1 > 2,952.35 > -18.45 > 62 > 34 > 12 > 76 $$$$ Mrv2206 07082205062D 39 42 0 0 0 0 999 V2000 6.3235 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 -3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -5.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4199 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1650 -7.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6499 -8.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4704 -8.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 -8.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 -9.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1047 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9251 -10.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4101 -10.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0745 -11.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5594 -12.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2239 -12.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7088 -13.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5293 -13.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3732 -14.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8582 -15.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5226 -15.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0075 -16.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8280 -16.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6720 -17.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8515 -17.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5159 -18.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3666 -16.6265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7021 -15.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2172 -15.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2540 -11.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7691 -10.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7993 -9.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4637 -10.3609 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3143 -8.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8551 -8.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0850 -6.7340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 19 1 4 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 2 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 23 30 4 0 0 0 0 30 31 2 0 0 0 0 16 32 4 0 0 0 0 32 33 4 0 0 0 0 13 33 4 0 0 0 0 12 34 4 0 0 0 0 34 35 1 0 0 0 0 34 36 4 0 0 0 0 9 36 4 0 0 0 0 8 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 6 39 1 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 26 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 29 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 1,965 > CC(=O)NCC1CN(C(=O)N1)c1ccc(c(F)c1)-c1ccc(CNC(=O)C=Cc2c(C)[nH]c(=O)[nH]c2=O)cc1 > 534.55 > 0.14 > 5 > 5 > 4 > 8 $$$$ Mrv2206 07082205062D 17 18 0 0 0 0 999 V2000 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 1,966 > NC1CC(N)C2(CC(O)C(O)CO2)C(O)C1O > 248.28 > -4.11 > 7 > 6 > 2 > 0 $$$$ Mrv2206 07082205062D 24 25 0 0 0 0 999 V2000 1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 9 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 1,967 > NCCC(O)C(=O)NC1CC(N)C2(CC(O)C(O)CO2)C(O)C1O > 349.38 > -5.63 > 9 > 8 > 2 > 4 $$$$ Mrv2206 07082205062D 26 27 0 0 0 0 999 V2000 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 11 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 1,968 > NCCCCC(N)C(=O)NC1CC(N)C2(CC(O)C(O)CO2)C(O)C1O > 376.45 > -4.78 > 9 > 8 > 2 > 6 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 4.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 9 18 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 1,969 > NC1CC(N)C2(CCC(Cn3cc(CO)nn3)O2)C(O)C1O > 313.36 > -3.11 > 8 > 5 > 3 > 3 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 3.7445 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 4.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 5.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 7.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 7.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 7.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 7.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.5429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 13 23 4 0 0 0 0 23 24 4 0 0 0 0 11 24 4 0 0 0 0 9 25 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 1,970 > NC1CC(N)C2(CCC(Cn3cc(COCc4ccccc4)nn3)O2)C(O)C1O > 403.48 > -0.74 > 8 > 4 > 4 > 6 $$$$ Mrv2206 07082205062D 95104 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -5.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3045 -4.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 -3.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4539 -3.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1989 -2.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8664 -1.7656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8664 -0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5808 -0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3345 -0.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8865 -0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7070 -0.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0426 -1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5577 -1.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7372 -1.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8932 -2.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4083 -3.1790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7137 -2.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1986 -1.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0191 -2.0166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8631 -1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3480 -0.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1685 -0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5040 -1.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3245 -1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6601 -2.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1751 -2.8565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8094 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6299 -0.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4739 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9588 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6534 0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3178 0.8256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4740 0.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8096 1.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 0.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2255 1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0101 1.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1817 2.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9663 2.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5794 2.4162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7401 4.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 3.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 2.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8278 1.9485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5338 -2.2505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2789 -3.0351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 22 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 20 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 49 58 1 0 0 0 0 58 59 1 0 0 0 0 18 60 4 0 0 0 0 60 61 4 0 0 0 0 16 61 4 0 0 0 0 12 62 4 0 0 0 0 62 63 4 0 0 0 0 10 63 4 0 0 0 0 8 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 67 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 79 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 77 86 1 0 0 0 0 86 87 1 0 0 0 0 65 88 1 0 0 0 0 7 88 1 0 0 0 0 88 89 1 0 0 0 0 5 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 3 94 1 0 0 0 0 94 95 1 0 0 0 0 M END > 1,971 > NCC1OC(OC2C(Cn3cc(COCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(CN)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,373.44 > -15.96 > 41 > 24 > 10 > 24 $$$$ Mrv2206 07082205062D 100110 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 -6.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 -6.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 -7.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -7.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 -8.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -8.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 -9.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 -9.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8804 -10.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 -10.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1134 -9.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9203 -9.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5334 -9.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3619 -8.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5773 -8.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9642 -8.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4057 -7.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6211 -6.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0188 -6.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8035 -6.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4166 -6.3891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9750 -7.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7596 -8.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3727 -7.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2012 -6.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8143 -6.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6427 -5.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2558 -4.7330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5989 -6.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2120 -5.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7704 -7.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5550 -7.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1573 -7.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3289 -8.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0066 -10.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7210 -10.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -10.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0814 -11.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6945 -12.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5229 -12.9812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1360 -13.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9645 -14.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1799 -14.5951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9206 -13.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5337 -13.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0922 -12.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8768 -12.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4791 -11.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8916 -11.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6504 -8.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 -8.3514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 -7.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 26 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 24 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 53 62 1 0 0 0 0 62 63 1 0 0 0 0 22 64 4 0 0 0 0 64 65 4 0 0 0 0 20 65 4 0 0 0 0 18 66 4 0 0 0 0 14 66 4 0 0 0 0 12 67 4 0 0 0 0 67 68 4 0 0 0 0 10 68 4 0 0 0 0 8 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 72 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 84 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 82 91 1 0 0 0 0 91 92 1 0 0 0 0 70 93 1 0 0 0 0 7 93 1 0 0 0 0 93 94 1 0 0 0 0 5 95 1 0 0 0 0 95 96 1 0 0 0 0 95 97 1 0 0 0 0 97 98 1 0 0 0 0 97 99 1 0 0 0 0 3 99 1 0 0 0 0 99100 1 0 0 0 0 M END > 1,972 > NCC1OC(OC2C(Cn3cc(Cc4cccc(Cc5cn(CC6OC(OC7C(O)C(N)CC(N)C7OC7OC(CN)C(O)C(O)C7N)C(O)C6OC6OC(CN)C(O)C(O)C6N)nn5)c4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,433.54 > -13.79 > 40 > 24 > 11 > 24 $$$$ Mrv2206 07082205062D 96105 0 0 0 0 999 V2000 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -7.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -7.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -8.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 -9.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 -9.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 -10.3316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -10.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 -11.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 -12.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 -13.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 -13.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 -13.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -13.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 -12.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4454 -13.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9304 -12.6094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7810 -14.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -14.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6316 -15.4516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 -14.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -15.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 -16.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -16.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4823 -16.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 -16.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6383 -17.7127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 -17.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3329 -18.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 -17.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6919 -18.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 -16.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -16.6140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -12.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -13.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 -12.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -11.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 -12.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 -12.8511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -13.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -14.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 -14.5011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -12.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -13.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -12.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -11.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -11.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -10.7886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -10.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 -9.7886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -4.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -10.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 0 0 0 0 23 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 21 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 50 59 1 0 0 0 0 59 60 1 0 0 0 0 19 61 4 0 0 0 0 61 62 4 0 0 0 0 17 62 4 0 0 0 0 12 63 4 0 0 0 0 63 64 4 0 0 0 0 10 64 4 0 0 0 0 8 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 68 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 80 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 78 87 1 0 0 0 0 87 88 1 0 0 0 0 66 89 1 0 0 0 0 7 89 1 0 0 0 0 89 90 1 0 0 0 0 5 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 1 0 0 0 0 3 95 1 0 0 0 0 95 96 1 0 0 0 0 M END > 1,973 > NCC1OC(OC2C(Cn3cc(CCCCc4cn(CC5OC(OC6C(O)C(N)CC(N)C6OC6OC(CN)C(O)C(O)C6N)C(O)C5OC5OC(CN)C(O)C(O)C5N)nn4)nn3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 1,385.50 > -14.55 > 40 > 24 > 10 > 25 $$$$ Mrv2206 07082205062D 21 22 0 0 0 0 999 V2000 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 8 7 1 4 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 4 0 0 0 0 18 19 4 0 0 0 0 11 19 4 0 0 0 0 7 20 4 0 0 0 0 20 21 4 0 0 0 0 4 21 4 0 0 0 0 M END > 1,974 > NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1 > 281.32 > 1.76 > 7 > 5 > 2 > 5 $$$$ Mrv2206 07082205062D 32 37 0 0 0 0 999 V2000 6.1410 -4.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7285 -3.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 -3.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -2.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 -2.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7285 -2.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 -2.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -0.6791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 -1.3465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 24 30 1 0 0 0 0 20 31 1 0 0 0 0 31 32 2 0 0 0 0 17 32 1 0 0 0 0 M END > 1,975 > Oc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1ccc2[nH]c(nc2c1)-c1ccc(O)cc1 > 418.46 > 5.64 > 4 > 4 > 6 > 3 $$$$ Mrv2206 07082205062D 32 37 0 0 0 0 999 V2000 7.8475 6.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 6.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8475 5.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 4.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 4.7689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 5.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 6.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 4.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 2.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 2.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 2.0124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 3.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 4.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 11 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 13 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 20 24 4 0 0 0 0 24 25 4 0 0 0 0 17 25 4 0 0 0 0 22 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 26 32 4 0 0 0 0 M END > 1,976 > CN1CCN(CC1)c1ccc2nc(nc2c1)-c1ccc2nc(nc2c1)-c1ccc(O)cc1 > 422.49 > 5.29 > 7 > 1 > 6 > 3 $$$$ Mrv2206 07082205062D 34 39 0 0 0 0 999 V2000 6.5652 -3.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -3.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 -3.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 -1.7230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 1.0335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -0.1225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 0.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 2.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 26 34 1 0 0 0 0 M END > 1,977 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1cc(O)c(O)c(O)c1 > 456.51 > 3.29 > 7 > 5 > 6 > 3 $$$$ Mrv2206 07082205062D 35 40 0 0 0 0 999 V2000 -5.5723 -4.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -3.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 -2.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 -2.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -2.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -2.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 -3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 -4.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 -4.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7144 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 -0.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 -2.0255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 11 19 4 0 0 0 0 16 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 27 28 4 0 0 0 0 20 28 4 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 M END > 1,978 > COc1ccc(cc1OC)-c1nc2ccc(cc2n1)-c1nc2ccc(cc2n1)N1CCN(C)CC1 > 466.55 > 5.36 > 8 > 0 > 6 > 5 $$$$ Mrv2206 07082205062D 47 47 0 0 0 0 999 V2000 -8.2918 -13.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4992 -14.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9047 -13.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 -13.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5176 -13.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5084 -12.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1029 -12.7182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7066 -11.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 -13.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 -14.2055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 -12.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 -12.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 -13.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 -12.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -11.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -12.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 -13.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 -12.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -11.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 -13.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -11.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 -11.0021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 -12.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -11.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 -11.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -11.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -11.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -12.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -10.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 -11.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5793 -10.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3719 -10.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 -10.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 -10.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7682 -9.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3627 -8.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1645 -7.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 -7.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5609 -6.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7682 -6.3114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1553 -5.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5517 -7.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7498 -8.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1553 -8.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3535 -9.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 4 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 4 0 0 0 26 27 2 0 0 0 0 27 28 1 4 0 0 0 28 29 2 0 0 0 0 29 30 1 4 0 0 0 31 29 1 4 0 0 0 31 32 2 0 0 0 0 33 32 1 4 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 40 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 38 46 1 0 0 0 0 46 47 1 0 0 0 0 M END > 1,979 > CCC=CC(OC(N)=O)C(Cl)C(O)CC(=O)C(O)C(O)C(C)C(Cl)=CC=CC=C(C)C=CC=CC(=O)OC1CC(CCC1O)C(O)=O > 702.62 > 3.73 > 9 > 6 > 1 > 20 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 20 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 17 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 4 32 1 0 0 0 0 13 32 1 0 0 0 0 M END > 1,980 > CN(C)C1C2CC3C(O)c4c(Cl)ccc(O)c4C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O > 464.86 > -3.52 > 9 > 6 > 4 > 2 $$$$ Mrv2206 07082205062D 37 40 0 0 0 0 999 V2000 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 30 34 1 0 0 0 0 20 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 17 36 1 0 0 0 0 36 37 1 0 0 0 0 11 37 1 0 0 0 0 M END > 1,981 > CN(C)CC(=O)Nc1ccc2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O > 514.53 > -4.78 > 10 > 6 > 4 > 5 $$$$ Mrv2206 07082205062D 40 43 0 0 0 0 999 V2000 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 10 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 27 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 1 0 0 0 0 23 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 20 39 1 0 0 0 0 39 40 1 0 0 0 0 14 40 1 0 0 0 0 M END > 1,982 > CN(C)CC(=O)Nc1cc(N(C)C)c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O > 557.60 > -4.67 > 11 > 6 > 4 > 6 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 3 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 2 32 1 0 0 0 0 12 32 1 0 0 0 0 M END > 1,983 > CN(C)C1C2C(O)C3C(=C)c4cccc(O)c4C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O > 442.42 > -3.88 > 9 > 6 > 4 > 2 $$$$ Mrv2206 07082205062D 33 36 0 0 0 0 999 V2000 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 -4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 -4.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 20 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 17 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 4 33 1 0 0 0 0 13 33 1 0 0 0 0 M END > 1,984 > CN(C)C1C2C(O)C3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(O)=C(C(N)=O)C1=O > 460.44 > -4.87 > 10 > 7 > 4 > 2 $$$$ Mrv2206 07082205062D 51 53 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 3.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 3.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 4.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 0.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -1.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 11 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 31 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 24 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 3 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 M END > 1,985 > CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(N)C(C)C(O)C1(C)O > 734.97 > 1.81 > 13 > 6 > 3 > 7 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 -4.2449 1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 1.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 0.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1015 1.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 1.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 -0.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 0.1787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 1.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 1.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 2.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 2.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 3.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 4.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 5.0863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 5.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 3.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 3.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 7 16 4 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 14 24 1 0 0 0 0 M END > 1,986 > CN(C)CCCn1c(N)nc2ccc3OCC(CN(C)C)Cc3c12 > 331.46 > 1.42 > 5 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 51 55 0 0 0 0 999 V2000 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 -4.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4956 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 -9.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4654 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3161 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -3.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -2.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 -2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 -0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0770 -1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9055 -2.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 12 35 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 40 45 4 0 0 0 0 5 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 3 50 1 0 0 0 0 50 51 1 0 0 0 0 M END > 1,987 > NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCCc2ccccc2)C(N)C(O)C1O > 733.81 > -5.21 > 19 > 12 > 5 > 14 $$$$ Mrv2206 07082205062D 48 52 0 0 0 0 999 V2000 5.6091 2.2902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.4223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -4.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -3.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -4.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -5.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -6.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -4.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -5.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -6.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -6.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -7.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -8.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -6.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3413 -7.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -5.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 -5.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -5.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 -4.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 0.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 1.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 1.3628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 9 48 1 0 0 0 0 3 48 1 0 0 0 0 M END > 1,988 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNc2cccnc2)O1 > 689.76 > -6.29 > 19 > 11 > 5 > 13 $$$$ Mrv2206 07082205062D 49 53 0 0 0 0 999 V2000 5.6091 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -3.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -5.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -7.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -7.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -7.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -8.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -7.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -7.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -7.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -6.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -5.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 -5.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 -6.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 -6.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -7.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0363 -8.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 -6.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4911 -6.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 -5.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -4.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -5.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 -4.5487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -4.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -3.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -2.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -1.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 -1.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 0.2857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -1.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 9 49 1 0 0 0 0 3 49 1 0 0 0 0 M END > 1,989 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNCC2CCCNC2)O1 > 709.84 > -6.56 > 19 > 12 > 5 > 14 $$$$ Mrv2206 07082205062D 48 52 0 0 0 0 999 V2000 5.6091 2.2902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.4223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -4.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -3.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -4.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -5.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -6.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -4.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -5.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -6.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -6.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -7.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -8.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -6.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3413 -7.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -5.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 -5.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -5.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 -4.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 0.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 1.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 9 48 1 0 0 0 0 3 48 1 0 0 0 0 M END > 1,990 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNc2ccccc2)O1 > 688.78 > -5.07 > 18 > 11 > 5 > 13 $$$$ Mrv2206 07082205062D 52 57 0 0 0 0 999 V2000 4.8606 -6.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -5.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -6.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -6.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -7.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -7.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -6.7939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -5.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -5.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -6.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -6.2195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -5.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -5.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 -5.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 -4.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -6.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -5.7742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 -6.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 -7.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 -7.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -6.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -7.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -8.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -8.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -9.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 -9.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5944 -9.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 -10.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -8.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 -8.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 -7.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 -7.3038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 -5.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 42 51 4 0 0 0 0 46 51 4 0 0 0 0 9 52 1 0 0 0 0 3 52 1 0 0 0 0 M END > 1,991 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNc2ccnc3ccccc23)O1 > 739.82 > -4.91 > 19 > 11 > 6 > 13 $$$$ Mrv2206 07082205062D 50 54 0 0 0 0 999 V2000 3.1978 -6.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -5.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -6.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -7.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -6.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -6.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -4.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -3.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -2.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -1.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -0.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 0.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 0.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 2.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9199 0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -5.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 44 49 4 0 0 0 0 9 50 1 0 0 0 0 3 50 1 0 0 0 0 M END > 1,992 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNCCc2cccnc2)O1 > 717.82 > -5.91 > 19 > 11 > 5 > 15 $$$$ Mrv2206 07082205062D 50 54 0 0 0 0 999 V2000 3.1978 -6.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -5.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -6.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -7.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -6.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -6.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -4.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -3.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -2.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -1.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -0.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 0.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 0.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 2.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9199 0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -5.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 44 49 4 0 0 0 0 9 50 1 0 0 0 0 3 50 1 0 0 0 0 M END > 1,993 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNCCc2ccccc2)O1 > 716.83 > -4.70 > 18 > 11 > 5 > 15 $$$$ Mrv2206 07082205062D 49 53 0 0 0 0 999 V2000 5.6091 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -3.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -5.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -7.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -7.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -7.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -8.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -7.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -7.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -7.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -6.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -5.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 -5.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 -6.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 -6.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -7.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0363 -8.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 -6.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4911 -6.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 -5.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -4.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -5.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 -4.5487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -4.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -3.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -2.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -1.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 -1.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -1.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 43 48 4 0 0 0 0 9 49 1 0 0 0 0 3 49 1 0 0 0 0 M END > 1,994 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNCc2ccccc2)O1 > 702.80 > -4.98 > 18 > 11 > 5 > 14 $$$$ Mrv2206 07082205062D 49 53 0 0 0 0 999 V2000 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 -5.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -6.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 -6.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 -7.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 -7.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -6.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 -6.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -5.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 -4.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -5.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -4.4871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -3.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -2.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 -2.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 -0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0770 -1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9055 -2.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5186 -2.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 1 0 0 0 0 46 48 4 0 0 0 0 42 48 4 0 0 0 0 9 49 1 0 0 0 0 3 49 1 0 0 0 0 M END > 1,995 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNc2cccc(O)c2)O1 > 704.77 > -5.93 > 19 > 12 > 5 > 13 $$$$ Mrv2206 07082205062D 50 54 0 0 0 0 999 V2000 5.6091 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -3.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -5.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -7.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -7.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -7.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -8.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -7.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -7.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -7.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -6.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -5.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 -5.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 -6.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 -6.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -7.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0363 -8.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 -6.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4911 -6.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 -5.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -4.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -5.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 -4.5487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -4.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -3.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -2.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -1.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 -1.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 1.3476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 0.2857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -1.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 1 0 0 0 0 46 48 4 0 0 0 0 48 49 4 0 0 0 0 43 49 4 0 0 0 0 9 50 1 0 0 0 0 3 50 1 0 0 0 0 M END > 1,996 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNCc2ccc(N)nc2)O1 > 718.81 > -6.44 > 20 > 12 > 5 > 14 $$$$ Mrv2206 07082205062D 50 54 0 0 0 0 999 V2000 5.6091 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -3.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -5.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -7.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -7.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -7.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -8.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -7.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -7.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -7.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -6.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -5.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 -5.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 -6.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 -6.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -7.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0363 -8.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 -6.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4911 -6.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 -5.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -4.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -5.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 -4.5487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -4.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -3.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -2.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -1.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 -1.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 0.5406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 0.8377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -1.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 1 0 0 0 0 47 49 4 0 0 0 0 43 49 4 0 0 0 0 9 50 1 0 0 0 0 3 50 1 0 0 0 0 M END > 1,997 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNCc2ccnc(N)c2)O1 > 718.81 > -6.44 > 20 > 12 > 5 > 14 $$$$ Mrv2206 07082205062D 49 53 0 0 0 0 999 V2000 5.6091 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -3.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -5.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -7.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -7.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -7.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -8.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -7.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -7.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -7.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -6.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -5.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 -5.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 -6.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 -6.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -7.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0363 -8.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 -6.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4911 -6.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 -5.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -4.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -5.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 -4.5487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -4.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -3.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -2.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -1.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 -1.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -0.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -1.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 43 48 4 0 0 0 0 9 49 1 0 0 0 0 3 49 1 0 0 0 0 M END > 1,998 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNCc2ccccn2)O1 > 703.79 > -6.12 > 19 > 11 > 5 > 14 $$$$ Mrv2206 07082205062D 48 52 0 0 0 0 999 V2000 5.6091 2.2902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.4223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -4.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -3.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -4.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -5.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -6.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -4.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -5.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -6.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -6.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -7.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -8.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -6.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3413 -7.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -5.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 -5.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -5.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 -4.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 0.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 1.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 0.8108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 9 48 1 0 0 0 0 3 48 1 0 0 0 0 M END > 1,999 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNc2ccccn2)O1 > 689.76 > -5.69 > 19 > 11 > 5 > 13 $$$$ Mrv2206 07082205062D 48 51 0 0 0 0 999 V2000 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -4.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 -4.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 -4.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 -5.0887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0058 -5.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 -5.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -6.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 -5.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 -5.5564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 -5.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 -5.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 -5.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -6.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 -5.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -4.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 -4.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -4.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -3.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -3.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 -3.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 -3.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 -4.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9307 -4.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6607 -2.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4453 -2.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 -2.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -1.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 -1.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 M END > 2,000 > CC(C)(C)CCNCCOC1C(COC1OC1C(O)C(N)CC(N)C1OC1OC(CO)C(O)C(O)C1N)OC1OC(CN)CC(O)C1N > 696.84 > -4.80 > 18 > 11 > 4 > 15 $$$$ Mrv2206 07082205062D 51 55 0 0 0 0 999 V2000 3.3819 -10.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 -9.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -8.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 -9.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 -8.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 -8.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -7.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -7.2449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 -7.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 -6.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 -6.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 -5.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 -5.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -4.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 -3.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 -3.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 -2.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 -2.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -2.0961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 -4.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 -4.8142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 -4.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -5.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 -5.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 -5.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 -6.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 -5.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9749 -5.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 -6.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -7.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0626 -7.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8911 -8.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 -6.9380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -8.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 45 50 4 0 0 0 0 9 51 1 0 0 0 0 3 51 1 0 0 0 0 M END > 2,001 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNCCCc2ccccc2)O1 > 730.86 > -4.25 > 18 > 11 > 5 > 16 $$$$ Mrv2206 07082205062D 54 58 0 0 0 0 999 V2000 0.6751 -4.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -4.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -4.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -4.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 -4.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -4.1242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 -4.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 -4.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5343 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6206 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0075 -2.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1790 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5659 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7374 -0.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1243 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2959 0.7733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5220 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1351 -0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9198 -0.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9636 -1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5767 -2.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4275 -3.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8400 -3.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2880 -4.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4595 -5.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2441 -5.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8572 -4.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6857 -4.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6419 -5.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2550 -4.6725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8134 -6.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2003 -6.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3718 -7.3905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4157 -6.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8026 -6.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9741 -7.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7587 -7.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9303 -8.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7149 -9.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3280 -8.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3172 -9.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4887 -10.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5325 -9.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9194 -9.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3610 -8.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5764 -7.9847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -5.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 -5.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 -6.5992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -7.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -5.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 29 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 39 48 1 0 0 0 0 48 49 1 0 0 0 0 5 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 51 54 4 0 0 0 0 3 54 4 0 0 0 0 M END > 2,002 > COc1cc(CCNCCOC2C(COC2OC2C(O)C(N)CC(N)C2OC2OC(CO)C(O)C(O)C2N)OC2OC(CN)CC(O)C2N)cc(OC)c1 > 776.88 > -5.01 > 20 > 11 > 5 > 17 $$$$ Mrv2206 07082205062D 52 56 0 0 0 0 999 V2000 7.9848 -8.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5861 -7.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7613 -7.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 -7.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5102 -7.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 -8.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1116 -7.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -7.2210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 -6.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 -5.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -5.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8166 -6.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -6.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -5.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -4.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -4.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -3.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 -5.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -4.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 -5.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -6.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -7.1369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 -5.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 -6.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 -7.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 -7.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -8.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -8.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 -8.2765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 -8.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -9.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 -8.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 -9.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 -7.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -7.4905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -5.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -4.3361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -2.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -2.7770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -3.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -3.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -4.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 -4.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2433 -4.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 -5.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -5.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -5.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3627 -6.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 46 51 4 0 0 0 0 9 52 1 0 0 0 0 3 52 1 0 0 0 0 M END > 2,003 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNCCCCc2ccccc2)O1 > 744.88 > -3.81 > 18 > 11 > 5 > 17 $$$$ Mrv2206 07082205062D 56 61 0 0 0 0 999 V2000 -0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 -7.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -8.6945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -8.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 -9.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -10.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 -10.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 -9.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 -10.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 -11.0418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 -11.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -11.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 -12.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -10.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 -10.6969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -11.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -12.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 -12.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -13.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -14.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 -12.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -13.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7997 -11.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6202 -11.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -11.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -10.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -7.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 -7.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 -8.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 -7.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 -8.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -8.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 -8.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 -8.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 -9.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 -8.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 -8.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1412 -7.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7543 -8.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5389 -8.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7104 -7.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0973 -6.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 -6.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 -7.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 -7.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 1 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 48 53 4 0 0 0 0 47 54 4 0 0 0 0 54 55 4 0 0 0 0 44 55 4 0 0 0 0 9 56 1 0 0 0 0 3 56 1 0 0 0 0 M END > 2,004 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNCCc2ccc(cc2)-c2ccccc2)O1 > 792.93 > -3.05 > 18 > 11 > 6 > 16 $$$$ Mrv2206 07082205062D 52 57 0 0 0 0 999 V2000 4.8606 -6.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -5.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -6.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -6.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -7.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -7.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -6.7939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -5.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -5.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -6.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -6.2195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -5.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -5.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 -5.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 -4.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -6.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -5.7742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 -6.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 -7.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 -7.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -6.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -7.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -8.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -8.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -9.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 -9.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5944 -9.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 -10.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -8.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 -8.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 -7.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 -7.3038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 -5.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 46 51 4 0 0 0 0 42 51 1 0 0 0 0 9 52 1 0 0 0 0 3 52 1 0 0 0 0 M END > 2,005 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNC2CCCc3ccccc23)O1 > 742.87 > -4.00 > 18 > 11 > 6 > 13 $$$$ Mrv2206 07082205062D 70 77 0 0 0 0 999 V2000 -0.4783 -5.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -5.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 -5.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -6.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -6.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -4.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -4.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -3.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -3.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -2.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 -1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 -1.7507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5133 -2.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3235 -2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8636 -2.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6737 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2760 -3.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1739 -4.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8319 -4.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5919 -4.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2499 -4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0099 -4.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6678 -4.9199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1478 -5.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3878 -5.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2857 -6.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7298 -5.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9698 -5.7059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9983 -2.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8424 -2.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0237 -1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6251 -1.2168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0513 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6527 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8279 0.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0789 0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6803 1.6406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9038 0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3024 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1273 0.1641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8762 -0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2748 -1.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0997 -1.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5259 -0.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3507 -0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7769 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3783 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7494 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5742 -1.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3231 -2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7218 -2.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4983 -1.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0721 -2.6933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -2.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 -2.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 -3.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -3.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -3.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 26 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 25 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 42 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 52 61 1 0 0 0 0 61 62 1 0 0 0 0 20 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 18 65 1 0 0 0 0 65 66 1 0 0 0 0 15 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 10 69 1 0 0 0 0 14 69 1 0 0 0 0 69 70 1 0 0 0 0 M END > 2,006 > CCC(CC)CCCCC1CCCC2C3CCC4CC(CCC4C3CCC12C)NCCOC1C(COC1OC1C(O)C(N)CC(N)C1OC1OC(CO)C(O)C(O)C1N)OC1OC(CN)CC(O)C1N > 997.37 > 2.07 > 18 > 11 > 8 > 20 $$$$ Mrv2206 07082205062D 58 62 0 0 0 0 999 V2000 3.1978 -6.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -5.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -6.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -7.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -6.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -6.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -4.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -3.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -2.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -1.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -0.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 0.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 0.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 2.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9199 0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2717 -4.4270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4467 -2.9980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.0125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 -6.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2552 -6.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -5.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 46 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 52 57 4 0 0 0 0 44 57 4 0 0 0 0 9 58 1 0 0 0 0 3 58 1 0 0 0 0 M END > 2,007 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNCCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)O1 > 852.83 > -2.94 > 18 > 11 > 5 > 17 $$$$ Mrv2206 07082205062D 59 64 0 0 0 0 999 V2000 5.0525 -7.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 -7.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -6.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 -6.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -6.7963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 -5.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 -5.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 -5.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3847 -4.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 -4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -3.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 -2.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -2.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -3.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 -2.7517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 -1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 -0.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -1.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -0.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 0.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 1.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3227 1.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 2.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 1.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 2.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 2.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 0.5605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 -6.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 45 50 4 0 0 0 0 41 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 53 58 4 0 0 0 0 9 59 1 0 0 0 0 3 59 1 0 0 0 0 M END > 2,008 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCN(CCCc2ccccc2)CCc2ccccc2)O1 > 835.01 > -1.86 > 18 > 10 > 6 > 19 $$$$ Mrv2206 07082205062D 46 49 0 0 0 0 999 V2000 5.6452 -4.4213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3597 -4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0742 -4.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7886 -4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5031 -4.4213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2176 -4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9320 -4.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6465 -4.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3610 -4.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4472 -3.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8341 -3.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0056 -2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3926 -1.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5641 -0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9510 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1225 0.4762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3487 -0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9618 -1.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7464 -0.9249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7903 -1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4034 -2.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2542 -3.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6667 -4.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1147 -4.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2862 -5.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0708 -5.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6839 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5124 -4.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4685 -5.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0816 -4.9696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6400 -6.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0269 -6.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1985 -7.6876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2423 -6.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6292 -7.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8008 -7.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5854 -8.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7569 -9.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5415 -9.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1546 -8.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1438 -9.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3153 -10.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3592 -9.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7461 -9.8957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1877 -8.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4030 -8.2818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 9 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 36 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > 2,009 > NCCCNCCOC1C(COC1OC1C(O)C(N)CC(N)C1OC1OC(CO)C(O)C(O)C1N)OC1OC(CN)CC(O)C1N > 669.77 > -7.45 > 19 > 12 > 4 > 15 $$$$ Mrv2206 07082205062D 54 58 0 0 0 0 999 V2000 0.6078 1.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 -2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -3.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -3.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 -4.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -4.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 -3.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -2.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 -2.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -1.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 -1.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 -0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7254 0.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2946 0.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0792 0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8639 1.1942 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3342 0.1546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8243 1.7239 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6815 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -1.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -2.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -2.2465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -3.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 -3.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 -4.3703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -3.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -4.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 -4.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -5.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 -5.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 -5.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 -6.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -5.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 -5.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -4.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 -3.7761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 23 28 4 0 0 0 0 28 29 4 0 0 0 0 20 29 4 0 0 0 0 6 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 5 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 44 53 1 0 0 0 0 53 54 1 0 0 0 0 M END > 2,010 > NCCOC1C(COC1OC1C(O)C(N)CC(N)C1OC1OC(CO)C(O)C(O)C1N)OC1OC(CN)CC(O)C1NCCc1ccc(cc1)C(F)(F)F > 784.83 > -3.82 > 18 > 11 > 5 > 16 $$$$ Mrv2206 07082205062D 60 63 0 0 0 0 999 V2000 6.9784 -9.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8034 -9.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2159 -8.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0409 -8.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4534 -7.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2784 -7.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6909 -7.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5159 -7.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9284 -6.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7534 -6.4513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1659 -7.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9909 -7.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4034 -7.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1131 -7.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6409 -8.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4659 -8.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8784 -9.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7034 -9.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1159 -8.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1659 -5.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7534 -5.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9284 -5.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1659 -4.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9909 -4.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4034 -3.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9909 -2.8789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4034 -5.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9909 -5.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4034 -6.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2284 -6.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7133 -5.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4979 -6.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4979 -6.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1653 -7.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9190 -7.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0052 -6.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3378 -5.7078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7589 -5.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8452 -5.0366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4264 -6.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3401 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0076 -7.6474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5865 -7.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5002 -8.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1677 -8.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9213 -8.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5888 -8.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3424 -8.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0099 -9.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5025 -9.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1700 -10.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7489 -10.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6626 -10.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0814 -9.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3277 -9.9595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7133 -7.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4583 -7.9034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6514 -8.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3964 -8.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5895 -9.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 45 54 1 0 0 0 0 54 55 1 0 0 0 0 33 56 1 0 0 0 0 30 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 M END > 2,011 > CCCCCCCCCN(CCCCCCCCC)C1C(O)CC(CN)OC1OC1COC(OC2C(O)C(N)CC(N)C2OC2OC(CO)C(O)C(O)C2N)C1OCCN > 865.16 > 0.77 > 18 > 10 > 4 > 28 $$$$ Mrv2206 07082205062D 52 56 0 0 0 0 999 V2000 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -9.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -3.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -2.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 -2.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 0 0 0 0 23 46 1 0 0 0 0 20 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 6 51 4 0 0 0 0 51 52 4 0 0 0 0 3 52 4 0 0 0 0 M END > 2,012 > COc1ccc(CCNC2C(O)CC(CN)OC2OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCN)cc1 > 746.86 > -4.85 > 19 > 11 > 5 > 16 $$$$ Mrv2206 07082205062D 54 59 0 0 0 0 999 V2000 -4.1732 -6.1289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 -5.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 -4.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 -3.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8781 -3.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 -4.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6216 -4.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9572 -5.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4722 -6.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7776 -5.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1132 -6.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2626 -4.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9270 -4.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4119 -3.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1065 -4.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7710 -3.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2559 -2.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0764 -2.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5613 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3818 -2.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7173 -2.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2257 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7107 -0.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4053 -1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0697 -0.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9203 -1.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 -1.7910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 28 29 4 0 0 0 0 20 29 4 0 0 0 0 6 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 5 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 44 53 1 0 0 0 0 53 54 1 0 0 0 0 M END > 2,013 > NCCOC1C(COC1OC1C(O)C(N)CC(N)C1OC1OC(CO)C(O)C(O)C1N)OC1OC(CN)CC(O)C1NCCc1ccc2ccccc2c1 > 766.89 > -3.71 > 18 > 11 > 6 > 15 $$$$ Mrv2206 07082205062D 45 48 0 0 0 0 999 V2000 3.5330 -4.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 -4.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -4.1242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 -4.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 -4.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5343 -4.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6206 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0075 -2.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1790 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5659 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7374 -0.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1243 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2959 0.7733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5220 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1351 -0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9198 -0.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9636 -1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5767 -2.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4275 -3.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8400 -3.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2880 -4.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4595 -5.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2441 -5.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8572 -4.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6857 -4.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6419 -5.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2550 -4.6725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8134 -6.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2003 -6.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3718 -7.3905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4157 -6.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8026 -6.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9741 -7.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7587 -7.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9303 -8.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7149 -9.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3280 -8.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3172 -9.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4887 -10.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5325 -9.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9194 -9.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3610 -8.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5764 -7.9847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 8 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > 2,014 > NCCNCCOC1C(COC1OC1C(O)C(N)CC(N)C1OC1OC(CO)C(O)C(O)C1N)OC1OC(CN)CC(O)C1N > 655.75 > -7.51 > 19 > 12 > 4 > 14 $$$$ Mrv2206 07082205062D 42 45 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -4.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 -4.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 -4.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 -5.0887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0058 -5.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 -5.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -6.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 -5.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 -5.5564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 -5.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 -5.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 -5.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -6.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 -5.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -4.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 -4.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -4.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -3.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -3.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 -3.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 -3.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 -4.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9307 -4.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6607 -2.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4453 -2.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 -2.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -1.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 -1.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 22 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 32 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 2,015 > NCCOC1C(COC1OC1C(O)C(N)CC(N)C1OC1OC(CO)C(O)C(O)C1N)OC1OC(CN)CC(O)C1N > 612.68 > -7.14 > 18 > 11 > 4 > 11 $$$$ Mrv2206 07082205062D 48 51 0 0 0 0 999 V2000 7.0429 -4.7184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 -5.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4719 -4.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1863 -5.1309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9008 -4.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6153 -5.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3298 -4.7184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0442 -5.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7587 -4.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4732 -5.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1876 -4.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2739 -3.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6608 -3.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8323 -2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2192 -1.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3907 -1.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7776 -0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9492 0.1791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1754 -0.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7885 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5731 -1.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6169 -2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2300 -2.8360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0808 -3.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4933 -4.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9413 -5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1128 -5.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8975 -6.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5106 -5.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3390 -4.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2952 -5.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9083 -5.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4667 -6.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8536 -7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0251 -7.9847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0690 -6.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4559 -7.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6274 -8.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4120 -8.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5836 -9.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3682 -9.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9813 -9.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9705 -9.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1420 -10.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1859 -9.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5728 -10.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0143 -8.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2297 -8.5789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 M END > 2,016 > NCCNCCNCCOC1C(COC1OC1C(O)C(N)CC(N)C1OC1OC(CO)C(O)C(O)C1N)OC1OC(CN)CC(O)C1N > 698.82 > -7.87 > 20 > 13 > 4 > 17 $$$$ Mrv2206 07082205062D 50 54 0 0 0 0 999 V2000 3.1978 -6.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -5.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -6.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -7.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -6.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -6.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -4.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -3.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -2.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -1.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -0.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 0.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 0.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 2.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9199 0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -5.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 44 49 1 0 0 0 0 9 50 1 0 0 0 0 3 50 1 0 0 0 0 M END > 2,017 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNCCN2CCNCC2)O1 > 724.85 > -7.23 > 20 > 12 > 5 > 15 $$$$ Mrv2206 07082205062D 48 52 0 0 0 0 999 V2000 5.6091 2.2902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.4223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -4.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -3.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -4.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -5.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -6.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -4.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -5.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -6.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -6.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -7.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -8.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -6.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3413 -7.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -5.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 -5.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -5.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 -4.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 0.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 1.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 2.1698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 9 48 1 0 0 0 0 3 48 1 0 0 0 0 M END > 2,018 > NCC1CC(O)C(N)C(OC2COC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCNC2CCNCC2)O1 > 695.81 > -7.07 > 19 > 12 > 5 > 13 $$$$ Mrv2206 07082205062D 57 61 0 0 0 0 999 V2000 -3.4656 -5.4241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -6.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -4.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -5.4241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -2.9491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -2.9491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -6.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -8.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 -8.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 -8.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 -8.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3036 -7.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 -7.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -6.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 -6.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6157 -5.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1307 -4.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 -5.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7717 -4.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5922 -4.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9277 -3.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7482 -3.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2331 -4.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8976 -5.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0771 -5.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -7.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4295 -7.8411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 -8.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 -9.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 -8.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1174 -9.5210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 -6.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -6.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 35 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 33 52 1 0 0 0 0 52 53 1 0 0 0 0 31 54 1 0 0 0 0 26 54 1 0 0 0 0 54 55 1 0 0 0 0 24 56 1 0 0 0 0 8 56 1 0 0 0 0 56 57 1 0 0 0 0 M END > 2,019 > NCC(O)C(=O)NC1CC(N)C(OC2OC(CO)C(O)CC2N)C(OC2OC(CO)C(OC3OC(CNC(=O)OCc4ccccc4)C(O)C(O)C3N)C2O)C1O > 820.85 > -7.04 > 20 > 14 > 5 > 16 $$$$ Mrv2206 07082205062D 47 50 0 0 0 0 999 V2000 -6.3235 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -2.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 -0.8888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -2.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -4.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -4.5710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 33 42 1 0 0 0 0 42 43 1 0 0 0 0 31 44 1 0 0 0 0 26 44 1 0 0 0 0 44 45 1 0 0 0 0 24 46 1 0 0 0 0 8 46 1 0 0 0 0 46 47 1 0 0 0 0 M END > 2,020 > NCC(O)C(=O)NC1CC(N)C(OC2OC(CO)C(O)CC2N)C(OC2OC(CO)C(OC3OC(CN)C(O)C(O)C3N)C2O)C1O > 686.71 > -9.20 > 20 > 14 > 4 > 12 $$$$ Mrv2206 07082205062D 57 60 0 0 0 0 999 V2000 0.0000 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 41 50 1 0 0 0 0 50 51 1 0 0 0 0 5 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 3 56 1 0 0 0 0 56 57 1 0 0 0 0 M END > 2,021 > NCC1OC(OC2C(N)CC(N)C(O)C2OCC(=O)NCCCCCNC(=O)COC2C(O)C(N)CC(N)C2OC2OC(CN)C(O)C(O)C2N)C(N)C(O)C1O > 826.95 > -10.65 > 22 > 16 > 4 > 18 $$$$ Mrv2206 07082205062D 60 63 0 0 0 0 999 V2000 10.7171 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 2 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 40 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 50 59 1 0 0 0 0 59 60 1 0 0 0 0 M END > 2,022 > CN(CCCCN(C)CC(O)COC1C(O)C(N)CC(N)C1OC1OC(CN)C(O)C(O)C1N)CC(O)COC1C(O)C(N)CC(N)C1OC1OC(CN)C(O)C(O)C1N > 873.06 > -10.11 > 24 > 16 > 4 > 21 $$$$ Mrv2206 07082205062D 42 43 0 0 0 0 999 V2000 12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 32 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 2,023 > CN(CCCCCCN(C)CC(O)COC1OC(CN)C(O)C(O)C1N)CC(O)COC1OC(CN)C(O)C(O)C1N > 612.77 > -4.93 > 16 > 10 > 2 > 19 $$$$ Mrv2206 07082205062D 40 41 0 0 0 0 999 V2000 12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 2,024 > CN(CCCCCCN(C)CC(O)COC1C(N)CC(N)C(O)C1O)CC(O)COC1C(N)CC(N)C(O)C1O > 580.77 > -5.25 > 14 > 10 > 2 > 17 $$$$ Mrv2206 07082205062D 42 43 0 0 0 0 999 V2000 12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 32 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 2,025 > CN(CCCCCCN(C)CC(O)COC1OC(CO)C(O)C(O)C1N)CC(O)COC1OC(CO)C(O)C(O)C1N > 614.73 > -4.72 > 16 > 10 > 2 > 19 $$$$ Mrv2206 07082205062D 41 42 0 0 0 0 999 V2000 12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 31 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > 2,026 > CN(CCCCCCN(C)CC(O)COC1C(N)CC(N)C(O)C1O)CC(O)COC1OC(CO)C(O)C(O)C1N > 597.75 > -4.99 > 15 > 10 > 2 > 18 $$$$ Mrv2206 07082205062D 41 42 0 0 0 0 999 V2000 12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 31 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > 2,027 > CN(CCCCCCN(C)CC(O)COC1C(N)CC(N)C(O)C1O)CC(O)COC1OC(CN)C(O)C(O)C1N > 596.77 > -5.09 > 15 > 10 > 2 > 18 $$$$ Mrv2206 07082205062D 45 56 0 0 0 0 999 V2000 9.9181 -0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2846 -0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8278 0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0045 0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 -0.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0947 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7282 -1.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6837 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 -2.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9951 -3.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8185 -3.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1850 -2.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4480 -1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 -0.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4939 -0.1139 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 0.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8146 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 0.6252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 1.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0504 1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5072 0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1406 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5975 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2309 -1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4076 -1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0410 -2.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 -2.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7609 -1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1274 -0.8530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9508 -0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3173 -0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0243 -1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3373 -2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 -1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 -2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 -0.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 0.2527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5461 -0.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 -0.4804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 -0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 5 17 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 30 31 2 0 0 0 0 18 31 1 0 0 0 0 22 31 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 15 41 1 0 0 0 0 41 42 1 0 0 0 0 37 42 1 0 0 0 0 42 43 2 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 15 44 1 0 0 0 0 44 45 2 0 0 0 0 32 45 1 0 0 0 0 M RAD 4 18 2 29 2 41 2 44 2 M END > 2,028 > C1C=C=Cc2c1c1ccccc1c1=N[Rh]345(N=c21)[N]1=CC=Cc2ccc6C=CC=[N]3c6c12.C1=Cc2ccc3C=CC=[N]4c3c2[N]5=C1 > 667.56 > 0 > 0 > 12 > 0 $$$$ Mrv2206 07082205062D 58 60 0 0 0 0 999 V2000 -4.6224 -7.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -6.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -6.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -9.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 13 1 4 0 0 0 15 16 2 0 0 0 0 17 16 1 4 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 25 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 42 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 37 52 1 0 0 0 0 35 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 53 57 1 0 0 0 0 31 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > 2,029 > COC1C(CC(=O)OC(C)C=CC=CCC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(C1O)N(C)C)OC(C)=O > 828.01 > 3.22 > 13 > 3 > 3 > 14 $$$$ Mrv2206 07082205062D 41 44 0 0 0 0 999 V2000 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -3.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -9.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 12 34 1 0 0 0 0 7 34 1 0 0 0 0 34 35 1 0 0 0 0 5 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 3 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > 2,030 > NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)CC3N)C2O)C(N)C(O)C1O > 599.63 > -7.62 > 18 > 12 > 4 > 9 $$$$ Mrv2206 07082205062D 43 46 0 0 0 0 999 V2000 1.5356 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.4759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -4.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -6.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -6.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -6.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 24 36 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 7 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 5 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > 2,031 > CN(C)CC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(OC3COC(CN)C(O)C3O)C2O)C(N)C(O)C1O > 627.69 > -7.13 > 18 > 11 > 4 > 10 $$$$ Mrv2206 07082205062D 49 53 0 0 0 0 999 V2000 -5.6091 -4.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -5.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -6.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -5.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -7.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -8.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -8.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 -9.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -8.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -9.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -9.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -10.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -10.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -11.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -9.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -9.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -10.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -11.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -12.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -12.4494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 -13.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -13.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -14.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -14.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -14.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -15.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -15.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 -11.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 -12.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6943 -10.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 -10.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -10.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5449 -9.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -6.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 32 37 4 0 0 0 0 27 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 13 44 1 0 0 0 0 8 44 1 0 0 0 0 44 45 1 0 0 0 0 6 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 3 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > 2,032 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CNCCc4ccccc4)C(O)C(O)C3N)C2O)C(O)C1O > 703.79 > -5.50 > 18 > 12 > 5 > 13 $$$$ Mrv2206 07082205062D 50 54 0 0 0 0 999 V2000 0.1067 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.4759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 6.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 7.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 6.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -4.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -6.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -6.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -6.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 33 41 1 0 0 0 0 41 42 1 0 0 0 0 31 43 1 0 0 0 0 26 43 1 0 0 0 0 43 44 1 0 0 0 0 14 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 12 49 1 0 0 0 0 49 50 1 0 0 0 0 M END > 2,033 > CN(CCc1ccccc1)CC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(OC3COC(CN)C(O)C3O)C2O)C(N)C(O)C1O > 717.81 > -5.12 > 18 > 11 > 5 > 13 $$$$ Mrv2206 07082205062D 50 54 0 0 0 0 999 V2000 0.0000 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -9.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0244 -8.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 -8.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -9.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -9.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 -10.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 -11.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 -11.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 -10.7720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 -12.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -12.2793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -12.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 -13.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 -12.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -11.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -12.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 -13.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -14.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -14.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 -15.4440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -16.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 -16.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -17.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -18.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 -19.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -19.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 -19.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 -18.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -18.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 -13.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 -14.6041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 -13.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 -13.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -12.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -11.7619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -9.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 -8.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 33 38 4 0 0 0 0 27 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 25 43 1 0 0 0 0 43 44 1 0 0 0 0 13 45 1 0 0 0 0 8 45 1 0 0 0 0 45 46 1 0 0 0 0 6 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 3 49 1 0 0 0 0 49 50 1 0 0 0 0 M END > 2,034 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CNCCCc4ccccc4)C(O)C(O)C3N)C2O)C(O)C1O > 717.81 > -5.05 > 18 > 12 > 5 > 14 $$$$ Mrv2206 07082205062D 55 60 0 0 0 0 999 V2000 -5.6091 -6.6616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -6.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -7.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -7.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -7.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -7.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -9.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -8.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -8.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -9.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -9.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -10.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -11.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 -11.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -10.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -12.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -12.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -12.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -12.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -13.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -12.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -11.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -12.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -13.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -14.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -14.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -14.9244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 -15.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -15.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -16.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -16.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -17.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -18.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -18.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -18.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -19.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 -20.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -20.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 -19.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -17.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -17.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 -13.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 -14.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6943 -13.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 -13.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -12.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5449 -11.8235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 -9.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -8.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -6.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -6.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 35 42 4 0 0 0 0 42 43 4 0 0 0 0 32 43 4 0 0 0 0 27 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 25 48 1 0 0 0 0 48 49 1 0 0 0 0 13 50 1 0 0 0 0 8 50 1 0 0 0 0 50 51 1 0 0 0 0 6 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 3 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > 2,035 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CNCCc4ccc(cc4)C4CCCCC4)C(O)C(O)C3N)C2O)C(O)C1O > 785.93 > -3.38 > 18 > 12 > 6 > 14 $$$$ Mrv2206 07082205062D 51 55 0 0 0 0 999 V2000 -6.3235 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 -2.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -4.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 32 44 1 0 0 0 0 27 44 1 0 0 0 0 44 45 1 0 0 0 0 15 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 13 50 1 0 0 0 0 50 51 1 0 0 0 0 M END > 2,036 > COc1ccccc1CCNCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(OC3COC(CN)C(O)C3O)C2O)C(N)C(O)C1O > 733.81 > -5.66 > 19 > 12 > 5 > 14 $$$$ Mrv2206 07082205062D 50 54 0 0 0 0 999 V2000 -5.6091 -4.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -5.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -6.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -5.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -7.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -8.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -8.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 -9.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -8.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -9.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -9.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -10.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -10.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -11.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -9.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -9.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -10.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -11.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -12.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -12.4494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 -13.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -13.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -14.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -14.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -14.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -15.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -16.3040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -15.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 -11.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 -12.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6943 -10.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 -10.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -10.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5449 -9.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -6.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 35 37 4 0 0 0 0 37 38 4 0 0 0 0 32 38 4 0 0 0 0 27 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 25 43 1 0 0 0 0 43 44 1 0 0 0 0 13 45 1 0 0 0 0 8 45 1 0 0 0 0 45 46 1 0 0 0 0 6 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 3 49 1 0 0 0 0 49 50 1 0 0 0 0 M END > 2,037 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CNCCc4ccc(F)cc4)C(O)C(O)C3N)C2O)C(O)C1O > 721.78 > -5.36 > 18 > 12 > 5 > 13 $$$$ Mrv2206 07082205062D 50 54 0 0 0 0 999 V2000 2.2501 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 6.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 7.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 6.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.4759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -4.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -6.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -6.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -6.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 33 41 1 0 0 0 0 41 42 1 0 0 0 0 31 43 1 0 0 0 0 26 43 1 0 0 0 0 43 44 1 0 0 0 0 14 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 12 49 1 0 0 0 0 49 50 1 0 0 0 0 M END > 2,038 > CC(Cc1ccccc1)NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(OC3COC(CN)C(O)C3O)C2O)C(N)C(O)C1O > 717.81 > -5.08 > 18 > 12 > 5 > 13 $$$$ Mrv2206 07082205062D 53 57 0 0 0 0 999 V2000 -5.6091 -4.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -5.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -6.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -5.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -7.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -8.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -8.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 -9.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -8.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -9.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -9.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -10.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -10.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -11.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -9.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -9.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -10.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -11.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -12.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -12.4494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 -13.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -13.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -14.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -14.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -14.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -15.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -16.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 -17.0577 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 -16.6396 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -15.9685 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -15.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 -11.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 -12.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6943 -10.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 -10.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -10.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5449 -9.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -6.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 35 40 4 0 0 0 0 40 41 4 0 0 0 0 32 41 4 0 0 0 0 27 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 25 46 1 0 0 0 0 46 47 1 0 0 0 0 13 48 1 0 0 0 0 8 48 1 0 0 0 0 48 49 1 0 0 0 0 6 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 3 52 1 0 0 0 0 52 53 1 0 0 0 0 M END > 2,039 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CNCCc4ccc(cc4)C(F)(F)F)C(O)C(O)C3N)C2O)C(O)C1O > 771.78 > -4.62 > 18 > 12 > 5 > 14 $$$$ Mrv2206 07082205062D 51 55 0 0 0 0 999 V2000 -7.7525 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 4.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 -2.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -4.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 30 42 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 13 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 11 48 1 0 0 0 0 48 49 1 0 0 0 0 6 50 4 0 0 0 0 50 51 4 0 0 0 0 3 51 4 0 0 0 0 M END > 2,040 > COc1ccc(CCNCC2OC(OC3C(N)CC(N)C(O)C3OC3OC(CO)C(OC4COC(CN)C(O)C4O)C3O)C(N)C(O)C2O)cc1 > 733.81 > -5.66 > 19 > 12 > 5 > 14 $$$$ Mrv2206 07082205062D 49 54 0 0 0 0 999 V2000 -2.4245 7.2869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 7.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 7.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 6.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 6.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 6.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 6.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 5.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 5.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 5.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 6.3526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 4.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 4.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 3.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 3.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 2.1599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 0.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 2.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 2.1599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 5.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 5.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 7.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 8.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 7.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 8.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 29 37 1 0 0 0 0 27 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 13 44 1 0 0 0 0 8 44 1 0 0 0 0 44 45 1 0 0 0 0 6 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 3 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > 2,041 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN4CC5CCCCC5C4)C(O)C(O)C3N)C2O)C(O)C1O > 707.82 > -5.57 > 18 > 11 > 6 > 10 $$$$ Mrv2206 07082205062D 45 48 0 0 0 0 999 V2000 -7.3912 -6.0860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 -5.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 -6.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2477 -5.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -6.0860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -5.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -6.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -6.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -7.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -8.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -8.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -8.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -7.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -8.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -9.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2477 -9.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -9.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -10.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -9.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -9.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -10.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -11.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -11.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 -12.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -12.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -11.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -12.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -12.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -11.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 -11.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -12.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -12.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -11.4618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 -13.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -13.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -13.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 -13.8953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 -11.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 -10.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -6.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 -7.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -6.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 -5.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -5.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -4.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 26 38 1 0 0 0 0 21 38 1 0 0 0 0 38 39 1 0 0 0 0 9 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 7 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > 2,042 > NCCCNCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(OC3COC(CN)C(O)C3O)C2O)C(N)C(O)C1O > 656.73 > -8.25 > 19 > 13 > 4 > 13 $$$$ Mrv2206 07082205062D 51 55 0 0 0 0 999 V2000 -2.0367 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -6.6616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -6.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -6.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -6.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -6.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -5.4241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -2.9491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 -6.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -8.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -8.9398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5765 -8.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 -8.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 -7.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 -7.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0379 -7.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8584 -7.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3433 -8.5086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 -8.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1873 -9.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -8.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5463 -9.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 -6.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -7.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -7.8991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -7.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -8.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -7.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -7.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -6.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -7.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -6.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 24 36 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 7 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 5 42 1 0 0 0 0 42 43 1 0 0 0 0 2 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 46 51 4 0 0 0 0 M END > 2,043 > CC(NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(OC3COC(CN)C(O)C3O)C2O)C(N)C(O)C1O)C(O)c1ccccc1 > 733.81 > -6.00 > 19 > 13 > 5 > 13 $$$$ Mrv2206 07082205062D 53 57 0 0 0 0 999 V2000 -8.4669 -4.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7525 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 -5.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 -6.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 -5.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 -7.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3071 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 -8.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4565 -8.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -9.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1511 -8.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3004 -9.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 -9.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 -10.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 -10.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0907 -11.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9414 -9.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7619 -9.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2468 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9112 -10.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3961 -11.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0606 -12.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5455 -13.0306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2100 -13.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6949 -14.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3593 -15.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5388 -15.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2033 -16.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6882 -16.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5087 -16.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9936 -17.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4785 -17.9614 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6610 -16.8091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.3262 -17.7789 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8442 -15.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2166 -11.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7016 -12.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5522 -10.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3727 -10.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0673 -10.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4028 -9.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5620 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3467 -6.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 36 41 4 0 0 0 0 32 41 4 0 0 0 0 27 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 25 46 1 0 0 0 0 46 47 1 0 0 0 0 13 48 1 0 0 0 0 8 48 1 0 0 0 0 48 49 1 0 0 0 0 6 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 3 52 1 0 0 0 0 52 53 1 0 0 0 0 M END > 2,044 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CNCCc4cccc(c4)C(F)(F)F)C(O)C(O)C3N)C2O)C(O)C1O > 771.78 > -4.62 > 18 > 12 > 5 > 14 $$$$ Mrv2206 07082205062D 51 55 0 0 0 0 999 V2000 -7.7525 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 -2.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -4.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 33 41 1 0 0 0 0 41 42 1 0 0 0 0 31 43 1 0 0 0 0 26 43 1 0 0 0 0 43 44 1 0 0 0 0 14 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 12 49 1 0 0 0 0 49 50 1 0 0 0 0 7 51 4 0 0 0 0 3 51 4 0 0 0 0 M END > 2,045 > COc1cccc(CCNCC2OC(OC3C(N)CC(N)C(O)C3OC3OC(CO)C(OC4COC(CN)C(O)C4O)C3O)C(N)C(O)C2O)c1 > 733.81 > -5.66 > 19 > 12 > 5 > 14 $$$$ Mrv2206 07082205062D 50 55 0 0 0 0 999 V2000 -7.1405 7.0062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3868 6.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3006 5.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5469 5.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 4.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1281 4.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 3.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2882 3.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5737 3.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 4.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7338 4.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9606 2.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 1.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 2.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.8744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -2.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -2.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1167 2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6687 1.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8818 4.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5492 4.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9680 5.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7217 5.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 30 38 1 0 0 0 0 27 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 25 43 1 0 0 0 0 43 44 1 0 0 0 0 13 45 1 0 0 0 0 8 45 1 0 0 0 0 45 46 1 0 0 0 0 6 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 3 49 1 0 0 0 0 49 50 1 0 0 0 0 M END > 2,046 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CCN4CC5CCCCC5C4)C(O)C(O)C3N)C2O)C(O)C1O > 721.85 > -5.51 > 18 > 11 > 6 > 11 $$$$ Mrv2206 07082205062D 53 58 0 0 0 0 999 V2000 -8.0873 7.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7517 8.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 8.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4463 8.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6258 8.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2903 8.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 8.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 8.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 8.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 8.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 9.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 7.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 7.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 7.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 9.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4396 10.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 9.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0806 10.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 32 37 4 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 35 41 1 0 0 0 0 27 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 25 46 1 0 0 0 0 46 47 1 0 0 0 0 13 48 1 0 0 0 0 8 48 1 0 0 0 0 48 49 1 0 0 0 0 6 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 3 52 1 0 0 0 0 52 53 1 0 0 0 0 M END > 2,047 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CNCCc4ccc5CCCCc5c4)C(O)C(O)C3N)C2O)C(O)C1O > 757.88 > -4.05 > 18 > 12 > 6 > 13 $$$$ Mrv2206 07082205062D 49 53 0 0 0 0 999 V2000 -5.6091 -4.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -5.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -6.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -5.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -7.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -8.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -8.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 -9.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -8.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -9.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -9.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -10.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -10.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -11.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -9.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -9.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -10.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -11.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -12.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -12.4494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 -13.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -13.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -14.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -14.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -14.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -15.5504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -15.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 -11.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 -12.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6943 -10.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 -10.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -10.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5449 -9.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -6.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 27 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 13 44 1 0 0 0 0 8 44 1 0 0 0 0 44 45 1 0 0 0 0 6 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 3 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > 2,048 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CNCCC4CCNCC4)C(O)C(O)C3N)C2O)C(O)C1O > 710.82 > -7.04 > 19 > 13 > 5 > 13 $$$$ Mrv2206 07082205062D 49 53 0 0 0 0 999 V2000 -5.6091 -4.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -5.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -6.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -5.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -7.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -8.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -8.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 -9.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -8.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -9.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -9.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -10.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -10.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -11.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -9.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -9.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -10.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -11.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -12.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -12.4494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 -13.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -13.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -14.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -14.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -14.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -15.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -15.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 -11.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 -12.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6943 -10.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 -10.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -10.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5449 -9.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -6.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 27 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 13 44 1 0 0 0 0 8 44 1 0 0 0 0 44 45 1 0 0 0 0 6 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 3 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > 2,049 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CNCCC4CCCNC4)C(O)C(O)C3N)C2O)C(O)C1O > 710.82 > -7.13 > 19 > 13 > 5 > 13 $$$$ Mrv2206 07082205062D 49 53 0 0 0 0 999 V2000 -5.6091 -4.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -5.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -5.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -6.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -5.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -7.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -8.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -8.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 -9.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -8.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -9.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -9.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -10.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -10.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -11.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -9.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -9.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -10.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -11.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -12.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -12.4494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 -13.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -13.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -14.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -14.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -14.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -15.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -15.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -14.7105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 -11.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 -12.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6943 -10.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 -10.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -10.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5449 -9.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 -6.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -6.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 27 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 13 44 1 0 0 0 0 8 44 1 0 0 0 0 44 45 1 0 0 0 0 6 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 3 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > 2,050 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CNCCC4CCCCN4)C(O)C(O)C3N)C2O)C(O)C1O > 710.82 > -6.91 > 19 > 13 > 5 > 13 $$$$ Mrv2206 07082205062D 47 51 0 0 0 0 999 V2000 0.1067 -1.7116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -4.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 -5.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -5.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -5.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 -6.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 -6.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 -6.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -7.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 -7.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -7.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -8.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3365 -8.6284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 -9.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 -9.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9473 -9.7908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 -8.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 -8.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 -8.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 -9.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2527 -10.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 -11.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 -11.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7611 -11.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -12.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 -12.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 -13.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9105 -13.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2461 -12.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0732 -10.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5581 -10.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4088 -9.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2293 -9.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9239 -8.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2594 -8.1110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 -5.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2032 -5.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -1.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 27 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 25 40 1 0 0 0 0 40 41 1 0 0 0 0 13 42 1 0 0 0 0 8 42 1 0 0 0 0 42 43 1 0 0 0 0 6 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 3 46 1 0 0 0 0 46 47 1 0 0 0 0 M END > 2,051 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CCN4CCOCC4)C(O)C(O)C3N)C2O)C(O)C1O > 683.75 > -7.29 > 19 > 11 > 5 > 11 $$$$ Mrv2206 07082205062D 49 52 0 0 0 0 999 V2000 -6.3235 2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 2.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0216 3.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 3.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 -2.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -4.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 30 42 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 13 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 11 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > 2,052 > CC(C)(C)OC(=O)NNCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(OC3COC(CN)C(O)C3O)C2O)C(N)C(O)C1O > 714.77 > -6.75 > 19 > 13 > 4 > 13 $$$$ Mrv2206 07082205062D 42 45 0 0 0 0 999 V2000 1.5356 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.4759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -4.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -6.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -6.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -6.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 23 35 1 0 0 0 0 18 35 1 0 0 0 0 35 36 1 0 0 0 0 6 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 4 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 2,053 > CNCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(OC3COC(CN)C(O)C3O)C2O)C(N)C(O)C1O > 613.66 > -7.51 > 18 > 12 > 4 > 10 $$$$ Mrv2206 07082205062D 46 49 0 0 0 0 999 V2000 -8.1056 -5.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3912 -6.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 -5.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 -6.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2477 -5.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -6.0860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -5.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -6.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -6.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -7.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -8.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -8.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -8.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -7.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -8.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -9.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2477 -9.7985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -9.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -10.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -9.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -9.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -10.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -11.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -11.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 -12.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -12.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -11.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -12.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -12.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -11.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 -11.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -12.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -12.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -11.4618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 -13.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -13.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -13.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 -13.8953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 -11.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 -10.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -6.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 -7.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -6.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 -5.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -5.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -4.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 29 37 1 0 0 0 0 37 38 1 0 0 0 0 27 39 1 0 0 0 0 22 39 1 0 0 0 0 39 40 1 0 0 0 0 10 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 8 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > 2,054 > NCCCCNCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(OC3COC(CN)C(O)C3O)C2O)C(N)C(O)C1O > 670.76 > -7.73 > 19 > 13 > 4 > 14 $$$$ Mrv2206 07082205062D 50 54 0 0 0 0 999 V2000 4.3935 7.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 6.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.4759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -4.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -6.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -6.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -6.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 6.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 7.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 29 41 1 0 0 0 0 24 41 1 0 0 0 0 41 42 1 0 0 0 0 12 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 10 47 1 0 0 0 0 47 48 1 0 0 0 0 5 49 4 0 0 0 0 49 50 4 0 0 0 0 2 50 4 0 0 0 0 M END > 2,055 > Cc1ccc(CCNCC2OC(OC3C(N)CC(N)C(O)C3OC3OC(CO)C(OC4COC(CN)C(O)C4O)C3O)C(N)C(O)C2O)cc1 > 717.81 > -4.98 > 18 > 12 > 5 > 13 $$$$ Mrv2206 07082205062D 45 48 0 0 0 0 999 V2000 2.2501 6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.4759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -4.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -6.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -6.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -6.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 26 38 1 0 0 0 0 21 38 1 0 0 0 0 38 39 1 0 0 0 0 9 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 7 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > 2,056 > CC(C)CNCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(OC3COC(CN)C(O)C3O)C2O)C(N)C(O)C1O > 655.74 > -6.27 > 18 > 12 > 4 > 12 $$$$ Mrv2206 07082205062D 42 45 0 0 0 0 999 V2000 3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -4.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -9.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 -10.6665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 25 35 1 0 0 0 0 35 36 1 0 0 0 0 13 37 1 0 0 0 0 8 37 1 0 0 0 0 37 38 1 0 0 0 0 6 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 3 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 2,057 > NCC1OCC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CNN)C(O)C(O)C3N)C2O)C(O)C1O > 614.65 > -8.13 > 19 > 13 > 4 > 10 $$$$ Mrv2206 07082205062D 49 53 0 0 0 0 999 V2000 5.6091 -1.7116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 2.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -1.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 -3.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 -4.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -4.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -4.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -4.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -3.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 -3.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -2.7938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 -4.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -4.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -4.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 -5.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 -5.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -5.8085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -3.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -2.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 -1.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 -0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 0.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -0.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 26 38 1 0 0 0 0 21 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 19 48 1 0 0 0 0 2 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > 2,058 > NC1CC(N)C(OC2OC(CO)C(O)C(O)C2N)C(OC2OC(CO)C(OC3OC(N)C(O)C(O)C3N)C2OCCc2ccccc2)C1O > 705.76 > -5.39 > 19 > 12 > 5 > 12 $$$$ Mrv2206 07082205062D 53 57 0 0 0 0 999 V2000 3.1978 -6.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -5.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -5.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -4.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -3.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -3.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 -2.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -2.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -1.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -0.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 0.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 0.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 2.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9199 0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -6.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -6.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -7.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -6.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -7.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 12 35 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 5 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 3 52 1 0 0 0 0 52 53 1 0 0 0 0 M END > 2,059 > NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCCCCc2ccccc2)C(N)C(O)C1O > 761.87 > -4.32 > 19 > 12 > 5 > 16 $$$$ Mrv2206 07082205062D 32 39 0 0 0 0 999 V2000 4.9880 2.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 2.6345 0.0000 Ru 0 0 0 0 0 0 0 0 0 0 0 0 3.9127 1.9412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 1.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 1.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 2.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 3.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 3.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 4.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 4.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 4.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 3.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7706 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7121 1.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3123 1.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 2.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4807 3.1911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 2.7712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9070 0.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6908 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 1.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3982 2.5511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 3.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7948 2.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9692 2.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3580 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 1.8797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 14 19 1 0 0 0 0 13 20 2 0 0 0 0 2 20 1 0 0 0 0 9 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 23 30 2 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 21 32 1 0 0 0 0 M RAD 5 3 2 19 2 20 2 25 2 30 2 M END > 2,060 > O=[Ru]1234[N]5=CC=CCC5=C5CC=CC(C6=CC=CC=[N]16)=[N]25.C1=CC(C2=[N]3C=CC=C2)=[N]4C=C1 > 508.55 > 0 > 0 > 8 > 0 $$$$ Mrv2206 07082205062D 69 74 0 0 0 0 999 V2000 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 2.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0226 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 2.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -2.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5003 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -3.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 -2.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 -3.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -2.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 -3.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -4.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 -4.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -5.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 -5.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 -6.3797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -6.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 -7.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -7.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 -8.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -8.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -8.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 -8.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 -5.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 11 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 31 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 24 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 1 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 4 0 0 0 0 62 63 4 0 0 0 0 58 63 4 0 0 0 0 57 64 4 0 0 0 0 54 64 4 0 0 0 0 49 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 3 68 1 0 0 0 0 48 68 1 0 0 0 0 68 69 1 0 0 0 0 M END > 2,061 > CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C2N(CCCCn3cnc(c3)-c3cccnc3)C(=O)OC12C)OC > 972.23 > 5.61 > 14 > 2 > 6 > 14 $$$$ Mrv2206 07082205062D 42 46 0 0 0 0 999 V2000 -3.3833 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 2.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 3.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 4.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 4.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 4.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 3.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 4.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 4.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 -3.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 3 20 4 0 0 0 0 20 21 4 0 0 0 0 6 21 4 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 14 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 30 36 2 0 0 0 0 12 36 1 0 0 0 0 36 37 1 0 0 0 0 10 38 4 0 0 0 0 38 39 1 0 0 0 0 38 40 4 0 0 0 0 8 40 4 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 M STY 2 1 DAT 2 DAT M SAL 1 1 9 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M SAL 2 1 21 M SDT 2 MRV_IMPLICIT_H M SDD 2 0.0000 0.0000 DR ALL 0 0 M SED 2 IMPL_H1 M END > 2,062 > CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3CC > 566.70 > 7.19 > 6 > 4 > 5 > 8 $$$$ Mrv2206 07082205062D 35 37 0 0 0 0 999 V2000 -7.0859 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7503 1.7817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2353 2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9299 1.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 2.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 2.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4383 3.4615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1329 2.8803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 4.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 4.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 5.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 5.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 5.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 5.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 5.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 5.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 4.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 4.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 23 33 4 0 0 0 0 19 33 4 0 0 0 0 18 34 4 0 0 0 0 15 34 4 0 0 0 0 14 35 4 0 0 0 0 10 35 4 0 0 0 0 M END > 2,063 > CN(C)CCCNC(=N)c1cccc(c1)-c1ccc(o1)-c1cccc(c1)C(=N)NCCCN(C)C > 474.65 > 2.80 > 6 > 4 > 3 > 12 $$$$ Mrv2206 07082205062D 39 41 0 0 0 0 999 V2000 2.5315 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 -0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -0.6121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -1.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 -1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 -0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 -1.4425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 -1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 -1.8578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 -0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 -0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 1.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 2.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 2.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 3.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 3.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 0.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 1.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 0.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1941 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7342 1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 1.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 25 37 4 0 0 0 0 21 37 4 0 0 0 0 20 38 4 0 0 0 0 17 38 4 0 0 0 0 16 39 4 0 0 0 0 12 39 4 0 0 0 0 M END > 2,064 > CCN(CC)CCCNC(=N)c1cccc(c1)-c1ccc(o1)-c1cccc(c1)C(=N)NCCCN(CC)CC > 530.76 > 4.23 > 6 > 4 > 3 > 16 $$$$ Mrv2206 07082205062D 37 39 0 0 0 0 999 V2000 -1.1964 -7.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -6.8601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -6.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -6.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 -5.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -4.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 -4.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 -3.3504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 -2.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -2.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 -2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 0.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 24 35 4 0 0 0 0 20 35 4 0 0 0 0 19 36 4 0 0 0 0 16 36 4 0 0 0 0 15 37 4 0 0 0 0 11 37 4 0 0 0 0 M END > 2,065 > CN(C)CCCCNC(=N)c1cccc(c1)-c1ccc(o1)-c1cccc(c1)C(=N)NCCCCN(C)C > 502.71 > 3.84 > 6 > 4 > 3 > 14 $$$$ Mrv2206 07082205062D 41 43 0 0 0 0 999 V2000 -1.0470 -9.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -8.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 -8.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -7.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -6.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -6.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 -5.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -4.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 -4.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 -3.3504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 -2.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -2.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 -2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 0.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 26 39 4 0 0 0 0 22 39 4 0 0 0 0 21 40 4 0 0 0 0 18 40 4 0 0 0 0 17 41 4 0 0 0 0 13 41 4 0 0 0 0 M END > 2,066 > CN(C)CCCCCCNC(=N)c1cccc(c1)-c1ccc(o1)-c1cccc(c1)C(=N)NCCCCCCN(C)C > 558.82 > 5.61 > 6 > 4 > 3 > 18 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 -3.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 -2.9158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -4.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 -4.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 4 0 0 0 0 15 25 4 0 0 0 0 14 26 4 0 0 0 0 11 26 4 0 0 0 0 10 27 4 0 0 0 0 6 27 4 0 0 0 0 M END > 2,067 > CCNC(=N)c1cccc(c1)-c1ccc(o1)-c1cccc(c1)C(=N)NCC > 360.46 > 3.36 > 4 > 4 > 3 > 6 $$$$ Mrv2206 07082205062D 37 41 0 0 0 0 999 V2000 -4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -5.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0107 -6.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3462 -6.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 -5.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3228 -5.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8077 -5.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4721 -6.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9570 -7.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7775 -7.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1131 -6.5532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6282 -5.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 -5.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 -4.1974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 2 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 29 34 4 0 0 0 0 24 35 4 0 0 0 0 20 35 4 0 0 0 0 19 36 4 0 0 0 0 16 36 4 0 0 0 0 15 37 4 0 0 0 0 11 37 4 0 0 0 0 M END > 2,068 > N=C(NCc1cccnc1)c1cccc(c1)-c1ccc(s1)-c1cccc(c1)C(=N)NCc1cccnc1 > 502.64 > 4.45 > 6 > 4 > 5 > 8 $$$$ Mrv2206 07082205062D 36 40 0 0 0 0 999 V2000 -0.5977 -6.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -5.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 -6.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 -6.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 -7.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 -8.1924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 -8.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -9.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 -9.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 -8.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -4.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 -4.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 -3.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 -3.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -2.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 -2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -2.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -3.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 -2.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -2.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8839 -3.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 -3.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 -4.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2496 -5.3122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 -4.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 -4.0635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 -3.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1893 -2.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0098 -2.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3453 -3.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8604 -4.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5785 -3.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 -3.5780 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 -4.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 24 34 4 0 0 0 0 20 34 4 0 0 0 0 19 35 4 0 0 0 0 16 35 4 0 0 0 0 15 36 4 0 0 0 0 11 36 4 0 0 0 0 M END > 2,069 > N=C(NCCN1CCCC1)c1cccc(c1)-c1ccc(s1)-c1cccc(c1)C(=N)NN1CCOCC1 > 502.68 > 3.30 > 7 > 4 > 5 > 8 $$$$ Mrv2206 07082205062D 40 44 0 0 0 0 999 V2000 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 -3.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 -2.9158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -4.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 -4.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9196 -4.8319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4717 -5.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2254 -5.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1391 -4.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3321 -4.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 33 37 1 0 0 0 0 27 38 4 0 0 0 0 23 38 4 0 0 0 0 22 39 4 0 0 0 0 19 39 4 0 0 0 0 18 40 4 0 0 0 0 14 40 4 0 0 0 0 M END > 2,070 > CC1CCCCN1CCCNC(=N)c1cccc(c1)-c1ccc(s1)-c1cccc(c1)C(=N)NCCN1CCCC1 > 556.82 > 5.21 > 6 > 4 > 5 > 11 $$$$ Mrv2206 07082205062D 39 43 0 0 0 0 999 V2000 -7.7525 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 5.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 4.4759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 -4.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6685 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4890 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8245 -2.9774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9739 -4.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 -5.1522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 -5.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9672 -6.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7877 -6.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1232 -5.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 -1.7840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 27 37 4 0 0 0 0 23 37 4 0 0 0 0 22 38 4 0 0 0 0 19 38 4 0 0 0 0 18 39 4 0 0 0 0 14 39 4 0 0 0 0 M END > 2,071 > CC1CCCCN1CCCNC(=N)c1cccc(c1)-c1ccc(s1)-c1cccc(c1)C(=N)NN1CCOCC1 > 544.76 > 4.22 > 7 > 4 > 5 > 9 $$$$ Mrv2206 07082205062D 39 43 0 0 0 0 999 V2000 7.0465 -3.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0465 -4.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7140 -4.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4590 -5.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 -5.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3791 -4.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5945 -4.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 -3.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -2.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0799 -1.8658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 -2.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 -2.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 -1.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 -1.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8802 3.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 2.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0061 2.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 2.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 3.4671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1621 3.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 4.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 4.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7307 5.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5377 4.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6239 4.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8702 3.7801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6987 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8501 1.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 0.3191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 -1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 25 37 4 0 0 0 0 21 37 4 0 0 0 0 20 38 4 0 0 0 0 17 38 4 0 0 0 0 16 39 4 0 0 0 0 12 39 4 0 0 0 0 M END > 2,072 > CN1CCCC1CCNC(=N)c1cccc(c1)-c1ccc(s1)-c1cccc(c1)C(=N)NCCC1CCCN1C > 542.79 > 4.53 > 6 > 4 > 5 > 10 $$$$ Mrv2206 07082205062D 39 41 0 0 0 0 999 V2000 2.5315 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 -0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -0.6121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -1.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 -1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 -0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 -1.4425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 -1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 -1.8578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 -0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 -0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 1.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 2.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 2.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 2.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 3.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 3.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 0.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 1.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 0.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1941 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7342 1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 1.4259 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 25 37 4 0 0 0 0 21 37 4 0 0 0 0 20 38 4 0 0 0 0 17 38 4 0 0 0 0 16 39 4 0 0 0 0 12 39 4 0 0 0 0 M END > 2,073 > CCN(CC)CCCNC(=N)c1cccc(c1)-c1ccc(s1)-c1cccc(c1)C(=N)NCCCN(CC)CC > 546.82 > 5.02 > 6 > 4 > 3 > 16 $$$$ Mrv2206 07082205062D 37 41 0 0 0 0 999 V2000 9.1899 -1.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4755 -1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 -1.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 -2.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0465 -3.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0465 -4.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7140 -4.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4590 -5.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 -5.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3791 -4.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4755 -0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 -0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4755 0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1899 0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9044 0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9906 1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7976 1.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2101 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0306 1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5155 1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3360 1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6716 0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1866 0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5222 -0.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0373 -1.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3427 -0.5952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6782 -1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4987 -1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8343 -2.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6412 -2.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7275 -3.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9738 -3.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4218 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3662 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6581 0.5577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1899 -0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 30 34 1 0 0 0 0 24 35 4 0 0 0 0 20 35 4 0 0 0 0 19 36 4 0 0 0 0 16 36 4 0 0 0 0 15 37 4 0 0 0 0 11 37 4 0 0 0 0 M END > 2,074 > N=C(NCCN1CCCC1)c1cccc(c1)-c1ccc(s1)-c1cccc(c1)C(=N)NCCN1CCCC1 > 514.74 > 4.29 > 6 > 4 > 5 > 10 $$$$ Mrv2206 07082205062D 35 39 0 0 0 0 999 V2000 1.3222 -1.7116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -7.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -7.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 -6.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -6.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -5.4524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 -6.8735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -6.7873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -7.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 -7.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -6.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 -5.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 -6.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 -5.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -4.2590 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 23 33 4 0 0 0 0 19 33 4 0 0 0 0 18 34 4 0 0 0 0 15 34 4 0 0 0 0 14 35 4 0 0 0 0 10 35 4 0 0 0 0 M END > 2,075 > N=C(NN1CCOCC1)c1cccc(c1)-c1ccc(s1)-c1cccc(c1)C(=N)NN1CCOCC1 > 490.63 > 2.31 > 8 > 4 > 5 > 6 $$$$ Mrv2206 07082205062D 43 47 0 0 0 0 999 V2000 7.7525 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 0.6402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.6402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.5973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -1.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2765 -3.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0216 -3.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -3.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -4.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0472 -5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 -6.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 -5.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 -5.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 -5.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 -5.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -4.3381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -4.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 -3.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -2.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 -2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8912 -4.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 -3.1447 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 27 41 4 0 0 0 0 23 41 4 0 0 0 0 22 42 4 0 0 0 0 19 42 4 0 0 0 0 18 43 4 0 0 0 0 14 43 4 0 0 0 0 M END > 2,076 > CC1CCCCN1CCCNC(=N)c1cccc(c1)-c1ccc(s1)-c1cccc(c1)C(=N)NCCCN1CCCCC1C > 598.90 > 6.13 > 6 > 4 > 5 > 12 $$$$ Mrv2206 07082205062D 38 42 0 0 0 0 999 V2000 4.1886 -5.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 -6.5317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 -7.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 -7.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -7.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 -7.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 -6.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 -5.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 -5.6998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 -4.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -4.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 -4.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 -5.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 -4.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -4.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 -3.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -2.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 -2.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -1.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 0.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 0.9921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 -0.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -0.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7892 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 1.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 1.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 1.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 -0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 -2.1559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 -3.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 25 36 4 0 0 0 0 21 36 4 0 0 0 0 20 37 4 0 0 0 0 17 37 4 0 0 0 0 16 38 4 0 0 0 0 12 38 4 0 0 0 0 M END > 2,077 > CN1CCCC1CCNC(=N)c1cccc(c1)-c1ccc(s1)-c1cccc(c1)C(=N)NCc1cccnc1 > 522.72 > 4.49 > 6 > 4 > 5 > 9 $$$$ Mrv2206 07082205062D 38 41 0 0 0 0 999 V2000 2.5599 -9.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 -10.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 -9.5075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -8.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 -8.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 -9.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 -9.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0705 -9.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 -8.5721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4207 -8.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6907 -9.5075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9608 -8.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6907 -7.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2308 -6.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0410 -6.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3110 -7.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1211 -7.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7235 -7.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4458 -7.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2898 -8.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8536 -9.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6571 -8.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2209 -9.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9812 -10.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1777 -10.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 -11.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5017 -11.8233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1344 -11.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8947 -12.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4584 -12.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -12.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8257 -13.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5860 -14.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7825 -14.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2187 -13.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6139 -9.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4712 -8.5396 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7709 -8.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 25 36 4 0 0 0 0 21 36 4 0 0 0 0 20 37 4 0 0 0 0 17 37 4 0 0 0 0 16 38 4 0 0 0 0 12 38 4 0 0 0 0 M END > 2,078 > CCN(CC)CCCNC(=N)c1cccc(c1)-c1ccc(s1)-c1cccc(c1)C(=N)NCc1cccnc1 > 524.73 > 4.74 > 6 > 4 > 4 > 12 $$$$ Mrv2206 07082205062D 39 42 0 0 0 0 999 V2000 4.9196 -5.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6341 -6.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3486 -5.6569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3486 -4.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0631 -4.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0631 -6.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7775 -5.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4920 -6.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2065 -5.6569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2065 -4.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4920 -4.4194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9209 -4.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9209 -3.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6354 -3.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3499 -3.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3499 -4.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0644 -4.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8180 -4.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3701 -5.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9576 -5.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2931 -6.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1136 -6.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4492 -7.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9642 -8.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1438 -7.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6588 -8.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8383 -8.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9944 -9.4198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5095 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8450 -10.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3601 -11.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6150 -12.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9476 -12.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2802 -12.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5351 -11.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0502 -10.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8082 -7.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1506 -5.6523 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6354 -4.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 25 37 4 0 0 0 0 21 37 4 0 0 0 0 20 38 4 0 0 0 0 17 38 4 0 0 0 0 16 39 4 0 0 0 0 12 39 4 0 0 0 0 M END > 2,079 > CCN(CC)CCCNC(=N)c1cccc(c1)-c1ccc(s1)-c1cccc(c1)C(=N)NCCC1CCCN1C > 544.81 > 4.77 > 6 > 4 > 4 > 13 $$$$ Mrv2206 07082205062D 55 59 0 0 0 0 999 V2000 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -4.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -5.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -4.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 -3.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -4.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -4.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -5.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 -6.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -6.9789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -5.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -6.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -7.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -7.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -8.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 -8.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -8.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -8.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -9.6969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 -8.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 -9.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -7.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -7.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -3.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 -1.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -0.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 0.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 0.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 9 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 8 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 38 46 1 0 0 0 0 46 47 1 0 0 0 0 4 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 50 55 4 0 0 0 0 M END > 2,080 > CC(=O)N(CCOC1C(OC2C(O)C(N)CC(N)C2OC2CC(CO)C(O)C(O)C2N)OC(CO)C1OC1OC(N)C(O)C(O)C1N)CCc1ccccc1 > 788.89 > -6.18 > 19 > 12 > 5 > 15 $$$$ Mrv2206 07082205062D 60 65 0 0 0 0 999 V2000 2.2501 -2.9491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -4.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -5.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -5.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -5.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -6.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -6.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -7.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 -7.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 -7.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -8.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -7.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -8.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -7.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -7.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -4.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -4.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -4.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -4.8532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 -4.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 -5.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2530 -4.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8661 -5.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6507 -5.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8222 -4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2091 -3.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4245 -4.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -5.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -5.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -6.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 -7.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 -7.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 -7.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9099 -6.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -5.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 26 38 1 0 0 0 0 21 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 45 50 4 0 0 0 0 42 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 53 58 4 0 0 0 0 19 59 1 0 0 0 0 2 59 1 0 0 0 0 59 60 1 0 0 0 0 M END > 2,081 > NC1CC(N)C(OC2CC(CO)C(O)C(O)C2N)C(OC2OC(CO)C(OC3OC(N)C(O)C(O)C3N)C2OCCN(CCc2ccccc2)C(=O)c2ccccc2)C1O > 850.96 > -4.33 > 19 > 12 > 6 > 16 $$$$ Mrv2206 07082205062D 43 46 0 0 0 0 999 V2000 5.6091 -0.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -0.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -0.2933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -4.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -6.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -4.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -5.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -3.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -3.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -5.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -5.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 -3.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 -3.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -2.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 13 36 1 0 0 0 0 7 36 1 0 0 0 0 36 37 1 0 0 0 0 5 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 3 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > 2,082 > NCC1OC(OC2C(O)C(OC3C(O)C(N)CC(N)C3OC3CC(CO)C(O)C(O)C3N)OC2COF)C(N)C(O)C1O > 631.65 > -7.42 > 18 > 12 > 4 > 10 $$$$ Mrv2206 07082205062D 44 47 0 0 0 0 999 V2000 -3.4656 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -2.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -1.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -2.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -4.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -4.5710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 0.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 26 38 1 0 0 0 0 21 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 19 43 1 0 0 0 0 2 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > 2,083 > NC1CC(N)C(OC2CC(CO)C(O)C(O)C2N)C(OC2OC(CO)C(OC3OC(N)C(O)C(O)C3N)C2OCCO)C1O > 643.69 > -8.13 > 19 > 13 > 4 > 11 $$$$ Mrv2206 07082205062D 54 58 0 0 0 0 999 V2000 0.5864 -9.6658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 -8.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 -8.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -7.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 -7.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 -6.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 -6.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 -7.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -7.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 -5.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 -5.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -4.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 -3.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 -4.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -5.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 -4.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 -4.8142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 -2.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -2.0961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 -3.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 -2.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 -1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -1.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 0.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 0.6219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1452 -0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 0.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 -1.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -8.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 -7.8391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -8.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 -9.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 -9.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -9.9629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 12 35 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 5 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 3 53 1 0 0 0 0 53 54 1 0 0 0 0 M END > 2,084 > NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCOCCCC2CCCCC2)C(N)C(O)C1O > 783.91 > -4.79 > 20 > 12 > 5 > 17 $$$$ Mrv2206 07082205062D 50 54 0 0 0 0 999 V2000 5.6091 -1.7116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 2.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -1.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 -3.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 -4.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -4.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -4.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -4.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -3.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 -3.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -2.7938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 -4.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -4.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -4.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 -5.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 -5.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -5.8085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -3.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -2.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 -1.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -2.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 -0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 0.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -0.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 26 38 1 0 0 0 0 21 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 43 48 4 0 0 0 0 19 49 1 0 0 0 0 2 49 1 0 0 0 0 49 50 1 0 0 0 0 M END > 2,085 > NC1CC(N)C(OC2CC(CO)C(O)C(O)C2N)C(OC2OC(CO)C(OC3OC(N)C(O)C(O)C3N)C2OCC(O)c2ccccc2)C1O > 719.79 > -6.35 > 19 > 13 > 5 > 12 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 0.6078 1.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -1.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -2.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -2.2465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -3.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 -3.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 -4.3703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -3.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -4.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 -4.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -5.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 -6.7912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 -5.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 -6.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -5.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 -5.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -4.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 -3.7761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -3.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 6 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 5 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > 2,086 > NCCOC1C(O)C(CO)OC1OC1C(O)C(N)CC(N)C1OC1CC(CO)C(O)C(O)C1N > 496.56 > -6.52 > 14 > 10 > 3 > 9 $$$$ Mrv2206 07082205062D 36 38 0 0 0 0 999 V2000 3.5520 -6.1539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -5.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 -6.1539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6954 -5.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4099 -6.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1243 -5.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8388 -6.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5925 -5.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7640 -5.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5486 -4.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7201 -3.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1071 -3.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5048 -3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6763 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1179 -4.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9463 -5.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5594 -5.6055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1617 -5.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9902 -6.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6033 -6.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3879 -6.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0010 -6.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7856 -6.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3987 -7.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8295 -7.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4426 -8.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0448 -8.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8733 -8.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4318 -7.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6471 -7.7293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1445 -6.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7320 -7.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0676 -7.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -8.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9250 -6.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3119 -7.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 8 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 7 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 2,087 > NCNCCOC1C(O)C(CO)OC1OC1C(O)C(N)CC(N)C1OC1CC(CO)C(O)C(O)C1N > 525.60 > -6.77 > 15 > 11 > 3 > 11 $$$$ Mrv2206 07082205062D 56 59 0 0 0 0 999 V2000 3.4938 -4.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7639 -4.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 -5.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1141 -4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 -4.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 -4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2744 -4.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5445 -4.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 -5.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9569 -4.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8549 -3.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5128 -3.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2728 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3749 -4.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9308 -3.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6908 -3.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3487 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2467 -2.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1088 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2108 -4.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7667 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5267 -3.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1847 -2.5443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8287 -2.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0687 -1.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9666 -1.1164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4108 -2.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6507 -2.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5487 -1.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2066 -0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1046 0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5225 0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2425 1.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6866 -0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9266 0.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7887 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1307 -1.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6792 -4.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5233 -5.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0871 -6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8906 -6.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7047 -5.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3060 -6.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7323 -7.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5571 -7.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9833 -7.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8082 -7.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2344 -8.6882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5847 -8.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 -9.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7599 -8.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3612 -9.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3336 -8.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5088 -8.0456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 29 38 1 0 0 0 0 38 39 1 0 0 0 0 10 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 9 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 46 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > 2,088 > NCCCNCCOC1C(OC2C(O)C(CC(N)C2OC2OC(CO)C(O)C(O)C2N)NC(=O)C(O)CCN)OC(CO)C1OC1CC(CN)C(O)C(O)C1N > 814.93 > -10.33 > 22 > 16 > 4 > 20 $$$$ Mrv2206 07082205062D 46 49 0 0 0 0 999 V2000 -2.0367 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 -1.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 -2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 -4.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 -3.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 -5.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 -5.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 -5.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0858 -5.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -4.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 -6.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4147 -7.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -6.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -7.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -6.0783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 0.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 0.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 9 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 7 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 36 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > 2,089 > CN(C)COCC1OC(OC2C(O)C(N)CC(N)C2OC2CC(CO)C(O)C(O)C2N)C(O)C1OC1OC(CN)C(O)C(O)C1N > 670.76 > -7.58 > 19 > 12 > 4 > 12 $$$$ Mrv2206 07082205062D 58 62 0 0 0 0 999 V2000 -5.7031 -6.6396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 -6.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 -5.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -5.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -5.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 -4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 -3.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -4.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -4.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -5.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 -6.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -6.9789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -5.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -6.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -7.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -7.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -8.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 -8.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -8.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -8.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 -8.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -7.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -7.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -5.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -4.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -3.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 -1.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 0.5908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 0.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 0.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -4.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 -3.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 33 42 1 0 0 0 0 42 43 1 0 0 0 0 31 44 1 0 0 0 0 26 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 51 56 4 0 0 0 0 24 57 1 0 0 0 0 9 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > 2,090 > NCCC(O)C(=O)NC1CC(N)C(OC2OC(CO)CCC2N)C(OC2OC(CO)C(OC3OC(CN)C(O)C(O)C3N)C2CCCNCCc2ccccc2)C1O > 829.99 > -4.93 > 19 > 13 > 5 > 20 $$$$ Mrv2206 07082205062D 49 52 0 0 0 0 999 V2000 -3.4381 -7.1133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 -7.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 -7.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 -7.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 -8.3508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 -7.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 -6.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -7.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -7.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -6.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -5.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -5.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -6.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -5.8758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -5.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -4.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -3.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -2.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -2.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -3.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 -3.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -4.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 -5.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -7.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -7.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -8.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 -8.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 -9.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 -10.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 -10.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 -9.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 -10.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -10.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -9.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 -9.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 -8.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -7.9405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 -10.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1715 -9.9428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 -10.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5003 -11.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 -10.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 -11.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 -8.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4442 -8.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -7.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -8.3508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 0 0 0 0 33 46 1 0 0 0 0 28 46 1 0 0 0 0 46 47 1 0 0 0 0 26 48 1 0 0 0 0 9 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > 2,091 > NCCC(O)C(=O)NC1CC(N)C(OC2OC(CO)C(O)C(O)C2N)C(OC2OC(CO)C(OC3OC(CN)C(O)C(O)C3N)C2O)C1O > 716.74 > -9.83 > 21 > 15 > 4 > 13 $$$$ Mrv2206 07082205062D 42 45 0 0 0 0 999 V2000 -2.1230 -6.9789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 -6.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -5.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -4.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -4.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -4.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 -3.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -3.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 -3.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 -2.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8454 -2.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2762 -2.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 -1.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -1.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 -1.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8785 -2.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 -2.1370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -5.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -4.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -3.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 -1.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -5.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -6.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 35 40 4 0 0 0 0 19 41 1 0 0 0 0 2 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 2,092 > NC1CC(N)C(OC2CC(CO)C(O)C(O)C2N)C(OC2OC(CO)C(O)C2OCCNCCc2ccccc2)C1O > 600.71 > -4.07 > 14 > 10 > 4 > 13 $$$$ Mrv2206 07082205062D 58 62 0 0 0 0 999 V2000 -5.7031 -6.6396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 -6.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 -5.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -5.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -5.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 -4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 -3.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -4.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -4.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -5.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 -6.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -6.9789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -5.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -6.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -7.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -7.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -8.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 -8.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -8.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -8.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 -8.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -7.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -7.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -5.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -4.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -3.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 -1.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 0.5908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 0.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 0.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -4.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 -3.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 33 42 1 0 0 0 0 42 43 1 0 0 0 0 31 44 1 0 0 0 0 26 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 51 56 4 0 0 0 0 24 57 1 0 0 0 0 9 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > 2,093 > NCCC(O)C(=O)NC1CC(N)C(OC2OC(CO)CCC2N)C(OC2OC(CO)C(OC3CC(CN)C(O)C(O)C3N)C2OCCNCCc2ccccc2)C1O > 829.99 > -5.74 > 19 > 13 > 5 > 20 $$$$ Mrv2206 07082205062D 60 64 0 0 0 0 999 V2000 -5.7031 -6.6396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 -6.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 -5.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -5.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -5.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 -4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 -3.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -4.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -4.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -5.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 -6.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -6.9789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -5.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -6.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -7.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -7.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -8.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 -8.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -8.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -8.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -9.6969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 -8.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 -9.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -7.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -7.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -5.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -4.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -3.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 -1.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 0.5908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 0.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 0.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -4.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 -3.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 0 0 0 0 33 46 1 0 0 0 0 28 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 53 58 4 0 0 0 0 26 59 1 0 0 0 0 9 59 1 0 0 0 0 59 60 1 0 0 0 0 M END > 2,094 > NCCC(O)C(=O)NC1CC(N)C(OC2OC(CO)C(O)C(O)C2N)C(OC2OC(CO)C(OC3CC(CN)C(O)C(O)C3N)C2OCCNCCc2ccccc2)C1O > 861.99 > -7.58 > 21 > 15 > 5 > 20 $$$$ Mrv2206 07082205062D 55 66 0 0 0 0 999 V2000 4.5762 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2577 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 -0.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6826 0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4260 0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1075 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0455 1.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3021 1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6206 1.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 1.8313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1957 1.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 2.5324 0.0000 Ru 0 0 0 0 0 0 0 0 0 0 0 0 7.2402 2.7613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9216 3.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 2.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3465 3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7270 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4705 1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2649 2.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0084 2.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4333 2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 3.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3094 3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8845 3.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8225 4.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 4.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 4.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4596 3.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2030 3.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 3.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0347 3.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 4.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 4.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 4.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 5.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 5.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 4.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 4.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 3.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 2.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 1.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 2.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0507 3.3336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9887 4.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1746 1.6882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2365 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 -0.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 20 31 1 0 0 0 0 26 31 1 0 0 0 0 30 32 1 0 0 0 0 13 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 29 36 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 42 47 1 0 0 0 0 47 48 1 0 0 0 0 13 48 1 0 0 0 0 48 49 2 0 0 0 0 39 49 1 0 0 0 0 46 50 1 0 0 0 0 13 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 45 54 1 0 0 0 0 54 55 1 0 0 0 0 M RAD 6 11 2 14 2 20 2 32 2 48 2 50 2 M END > 2,095 > CC1=C(C)c2ccc3c4c2[N](=C1)[Ru]125([N]4=CC(C)=C3C)[N]3=CC(C)=C(C)c4ccc6c(c34)[N]1=CC(C)=C6C.CC1=C(C)c3ccc4c(c3[N]2=C1)[N]5=CC(C)=C4C > 810.02 > 0 > 0 > 12 > 0 $$$$ Mrv2206 07082205062D 79 96 0 0 0 0 999 V2000 4.6267 -4.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 -3.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -2.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4321 -3.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 -4.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9365 -0.2534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 -0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7681 -0.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 -1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 -0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1486 0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 0.6766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 0.4477 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 -0.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 -1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 -1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6835 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4270 -1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1084 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0465 -2.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 -2.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 -0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8694 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1879 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4445 0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 -0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 1.2489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 2.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5684 2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2499 1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9933 2.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 3.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4802 3.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 2.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6748 1.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 -1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 -1.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 -0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 0.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 2.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 3.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 2.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 -0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 0.3475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 2.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 2.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 1.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 2.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8410 2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7790 1.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0356 1.0629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 3.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 4.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 5.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 4.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9649 3.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 10 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 25 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 22 37 1 0 0 0 0 32 37 1 0 0 0 0 36 38 1 0 0 0 0 21 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 35 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 42 47 1 0 0 0 0 17 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 48 53 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 54 59 1 0 0 0 0 57 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 21 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 60 69 1 0 0 0 0 64 69 1 0 0 0 0 66 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 21 73 1 0 0 0 0 65 73 1 0 0 0 0 70 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 74 79 1 0 0 0 0 M RAD 6 10 2 20 2 22 2 38 2 63 2 73 2 M END > 2,096 > C1=C(c2ccccc2)c2ccc3c4c2[N](=C1)[Rh]125([N]4=CC=C3c3ccccc3)[N]3=CC=C(c4ccccc4)c4ccc6c(c34)[N]1=CC=C6c1ccccc1.C1=C(c3ccccc3)c3ccc4c(c3[N]2=C1)[N]5=CC=C4c1ccccc1 > 1,100.12 > 0 > 0 > 18 > 6 $$$$ Mrv2206 07082205062D 37 45 0 0 0 0 999 V2000 -0.0506 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -0.3630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -1.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 1.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 1.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 0.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 0.8083 0.0000 Ru 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 0.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 1.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 1.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1286 1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 -1.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 -0.3630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 3.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 2.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 1.9951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 2.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 3.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 2.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 3.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 3.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 2.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 1.9951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 13 25 1 0 0 0 0 20 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 13 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 13 37 1 0 0 0 0 32 37 1 0 0 0 0 M RAD 6 4 2 12 2 14 2 25 2 29 2 37 2 M END > 2,097 > C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Ru]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31 > 569.63 > 0 > 0 > 9 > 0 $$$$ Mrv2206 07082205062D 44 50 0 0 0 0 999 V2000 -0.2545 -5.7298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -4.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -4.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -3.2548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -4.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -4.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -3.4123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -2.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -1.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 0.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 0.9119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 1.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 1.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -0.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -0.8242 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 -0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -1.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -1.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -2.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 2.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 4.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 5.8174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 4.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 3.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 2.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 11 29 1 0 0 0 0 29 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 1 0 0 0 0 37 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 36 42 4 0 0 0 0 33 42 4 0 0 0 0 32 43 1 0 0 0 0 20 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > 2,098 > Nc1ncnc2n(cnc12)C1OC2COP(O)(=O)OC3C(COP(O)(=O)OC2C1O)OC(C3O)n1cnc2c(N)ncnc12 > 658.42 > -8.82 > 16 > 6 > 7 > 2 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 2 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 M STY 1 1 DAT M SAL 1 1 8 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 2,099 > Nc1nc2NCCCc2c(=O)[nH]1 > 166.18 > -0.49 > 4 > 3 > 2 > 0 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 3.1006 1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 2.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 3.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 3.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 5.6222 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8419 6.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 5.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 6.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 6.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 5.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 3.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5691 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5691 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 4 0 0 0 5 6 2 0 0 0 0 6 7 1 4 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 7 17 4 0 0 0 0 12 17 4 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 2 24 1 0 0 0 0 M CHG 1 10 1 M END > 2,100 > CN1C(Oc2ccccc12)=CC=Cc1cc[n+](C)c2ccccc12 > 315.39 > 0.68 > 2 > 0 > 4 > 2 $$$$ Mrv2206 07082205062D 25 29 0 0 0 0 999 V2000 6.9483 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 0.1193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0502 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 2.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 8 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 M CHG 1 9 1 M END > 2,101 > COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 336.37 > -1.28 > 4 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 7 19 4 0 0 0 0 19 20 4 0 0 0 0 4 20 4 0 0 0 0 M CHG 1 13 1 M END > 2,102 > CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C > 284.40 > -0.62 > 2 > 0 > 3 > 1 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 3.7676 -0.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 0.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 1.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 -0.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -0.8149 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8696 -0.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 -0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -1.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 -0.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 -0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 1.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7096 0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 0.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1248 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 8 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 M CHG 2 9 1 26 -1 M END > 2,103 > [Cl-].COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC > 371.82 > -1.28 > 4 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 -3.6975 1.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4275 0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 0.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3473 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 -0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0773 0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3473 1.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 0.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 -0.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 -0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 -1.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -1.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 -0.9115 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4570 -1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4909 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 4 0 0 0 0 13 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 11 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 5 26 1 0 0 0 0 M CHG 2 24 1 27 -1 M END > 2,104 > [Cl-].COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC > 387.86 > -1.22 > 4 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 34 36 0 0 0 0 999 V2000 -0.6001 -8.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -7.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 -7.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -6.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 -5.9158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 -5.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 -6.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 -5.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8667 -4.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 -4.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -3.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -2.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 -2.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3819 -2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1355 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6876 -2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5081 -2.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9930 -1.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8135 -1.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2751 -1.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 -1.6134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 -3.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 -4.3614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -4.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 -6.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -7.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -8.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -8.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -7.6615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -8.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -7.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 -8.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -7.6615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 -8.8990 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 16 20 4 0 0 0 0 20 21 4 0 0 0 0 14 21 4 0 0 0 0 10 22 4 0 0 0 0 22 23 4 0 0 0 0 8 23 4 0 0 0 0 23 24 1 0 0 0 0 4 25 4 0 0 0 0 25 26 4 0 0 0 0 2 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M CHG 1 34 1 M STY 1 1 DAT M SAL 1 1 21 M SDT 1 MRV_IMPLICIT_H M SDD 1 0.0000 0.0000 DR ALL 0 0 M SED 1 IMPL_H1 M END > 2,105 > Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)c[nH]3)cn2C)cc1C(=O)NCCC(N)=[NH2+] > 468.50 > -1.96 > 5 > 7 > 3 > 9 $$$$ Mrv2206 07082205062D 56 60 0 0 1 0 999 V2000 -7.5321 3.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7251 3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1731 2.9194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3661 3.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 2.0363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6481 2.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 1.5947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 2.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 2.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 0.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 -0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -1.2602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8759 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 -2.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -3.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -4.0556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -4.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 -5.4533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6631 -5.0118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 -1.0887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 -0.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 0.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2169 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 0.0291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6458 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0748 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7892 0.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5037 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5037 1.2666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2182 0.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 -0.7959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2169 1.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 2.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0341 2.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 2.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 1.2517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4701 4.3172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 29 37 1 1 0 0 0 28 38 2 0 0 0 0 26 39 2 0 0 0 0 22 39 1 0 0 0 0 18 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 42 50 1 6 0 0 0 41 51 2 0 0 0 0 13 52 1 0 0 0 0 52 53 2 0 0 0 0 10 53 1 0 0 0 0 8 54 2 0 0 0 0 7 55 1 1 0 0 0 2 56 2 0 0 0 0 M END > 2,106 > N[C@@H](CCCNC(N)=N)C(=O)Nc1ccc2C3c4ccc(NC(=O)[C@@H](N)CCCNC(N)=N)cc4C(c2c1)c1cc(NC(=O)[C@@H](N)CCCNC(N)=N)ccc31 > 767.94 > -1.03 > 15 > 15 > 5 > 18 $$$$ Mrv2206 07082205062D 102112 0 0 0 0 999 V2000 12.1242 -3.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2525 -2.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6109 -2.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7392 -1.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0976 -0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3277 -1.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6861 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2745 -0.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5046 -0.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3762 -1.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6063 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -0.3074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 0.8268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4513 1.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 1.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 0.5338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6328 1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 1.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 2.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9033 2.1454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 1.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4938 0.7307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 -0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2259 -0.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5092 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1508 -1.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9207 -1.4268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5623 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3323 -1.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9739 -2.1676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8456 -2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0756 -3.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8628 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0390 -4.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7426 -3.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3833 -2.8302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5903 -4.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7664 -4.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3177 -5.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4938 -5.4197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0451 -6.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2211 -6.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7724 -6.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9485 -6.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4998 -7.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6759 -7.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2272 -8.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 -8.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9776 -9.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8677 -9.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 -8.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 -8.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0281 -7.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -7.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 -7.8836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9151 -7.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -7.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 -7.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -8.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 -9.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2838 -8.6408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 -7.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -9.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 -6.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -6.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9576 -6.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 -6.5505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4768 -6.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -6.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7494 -5.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 -6.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0571 -5.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4203 -6.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7438 -1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8721 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6421 -0.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2305 -0.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4606 -0.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0490 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4074 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5357 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0225 -2.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 24 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 22 34 1 0 0 0 0 34 35 1 0 0 0 0 20 35 1 0 0 0 0 19 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 17 38 1 0 0 0 0 38 39 1 0 0 0 0 15 39 1 0 0 0 0 14 40 2 0 0 0 0 10 40 1 0 0 0 0 5 41 2 0 0 0 0 4 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 49 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 64 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 76 81 1 0 0 0 0 79 82 1 0 0 0 0 75 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 73 85 1 0 0 0 0 85 86 1 0 0 0 0 71 86 1 0 0 0 0 70 87 1 0 0 0 0 87 88 2 0 0 0 0 63 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 89 92 1 0 0 0 0 58 93 2 0 0 0 0 47 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 95 97 2 0 0 0 0 46 98 2 0 0 0 0 44 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 43102 2 0 0 0 0 M END > 2,107 > CCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(cc(cc2C(C)(C)C)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)C(C)(C)C)nn1)C(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1 > 1,391.78 > 8.04 > 16 > 5 > 11 > 33 $$$$ Mrv2206 07082205062D 87 94 0 0 0 0 999 V2000 9.9471 -3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9471 -2.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2326 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2326 -1.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5181 -1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5181 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8037 0.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0892 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 0.3470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 1.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2885 0.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 0.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 1.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 2.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 2.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 3.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 4.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 4.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 4.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 4.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 3.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 2.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 0.6695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8037 -1.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9471 -1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6615 -1.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3760 -1.1680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0905 -1.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8050 -1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5194 -1.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5194 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8050 -2.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7187 -3.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9117 -3.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4992 -3.0955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0513 -2.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5762 -4.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7557 -4.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4202 -5.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5997 -5.4898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2641 -6.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 -6.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1081 -7.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2876 -7.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8027 -6.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9822 -6.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 -7.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 -7.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 -6.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -5.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 -6.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -5.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -5.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 -4.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 -5.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 -3.8359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 -4.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -5.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4302 -5.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1382 -5.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9587 -5.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7490 -6.9110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2339 -1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2339 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9484 0.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5194 0.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8050 -0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3760 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6615 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6615 0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6615 -2.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 27 35 1 0 0 0 0 26 36 1 0 0 0 0 23 36 1 0 0 0 0 22 37 1 0 0 0 0 37 38 2 0 0 0 0 19 38 1 0 0 0 0 18 39 2 0 0 0 0 5 40 2 0 0 0 0 4 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 48 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 69 73 1 0 0 0 0 73 74 2 0 0 0 0 66 74 1 0 0 0 0 65 75 1 0 0 0 0 62 75 1 0 0 0 0 61 76 1 0 0 0 0 76 77 2 0 0 0 0 58 77 1 0 0 0 0 57 78 2 0 0 0 0 46 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 45 83 2 0 0 0 0 43 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 42 87 2 0 0 0 0 M END > 2,108 > CCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1)C(=O)CNCc1cn(CCCNC(=N)c2ccc(cc2)-c2ccc(o2)-c2ccc(cc2)C(N)=N)nn1 > 1,180.39 > 1.81 > 17 > 10 > 8 > 32 $$$$ Mrv2206 07082205062D 124137 0 0 0 0 999 V2000 15.8322 -9.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7232 -10.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3769 -11.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2680 -12.0463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5053 -12.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8516 -11.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0889 -12.1721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4351 -11.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6724 -11.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4786 -12.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6560 -12.8487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3415 -12.0861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9697 -11.5512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2239 -13.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3992 -13.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9670 -14.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1424 -14.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7102 -14.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8855 -14.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4534 -15.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6287 -15.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1965 -16.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3719 -16.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 -16.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 -16.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 -16.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 -15.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 -14.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 -14.6650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 -13.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 -13.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 -12.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -12.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 -12.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 -11.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -11.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 -11.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9268 -11.0796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3589 -11.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 -11.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 -11.0338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -10.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 -10.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4008 -11.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -10.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 -10.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 -11.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -11.3421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -12.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -12.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 -13.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 -14.0299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9793 -15.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1027 -15.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3963 -13.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9217 -12.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6844 -12.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3381 -12.7383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1008 -12.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7546 -12.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5173 -12.6124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1710 -13.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9337 -12.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5874 -13.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4785 -14.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7158 -14.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5219 -15.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6994 -15.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3848 -14.5394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0130 -14.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2672 -16.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6597 -16.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2276 -17.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6201 -18.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1880 -18.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5805 -19.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1483 -20.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5409 -21.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1087 -21.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5012 -22.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3259 -22.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7184 -23.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2863 -23.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4616 -23.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0295 -24.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3440 -25.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7158 -25.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6929 -26.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9673 -27.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9444 -27.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5982 -28.4178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3216 -29.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7141 -29.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2819 -30.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6745 -31.3491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4991 -31.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8917 -32.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4595 -32.8004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6348 -32.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2423 -32.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8520 -33.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4573 -30.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0647 -29.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4969 -29.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2638 -28.3808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2645 -26.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2874 -25.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0131 -25.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2069 -24.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0691 -23.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3633 -18.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3501 -12.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4591 -12.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2217 -11.8576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8053 -11.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0426 -11.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6262 -11.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9725 -11.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0814 -10.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6456 -13.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2292 -13.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8829 -14.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7740 -14.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7934 -11.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 41 44 1 0 0 0 0 37 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 35 47 1 0 0 0 0 47 48 1 0 0 0 0 33 48 1 0 0 0 0 32 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 30 51 1 0 0 0 0 51 52 1 0 0 0 0 28 52 1 0 0 0 0 27 53 2 0 0 0 0 23 53 1 0 0 0 0 18 54 2 0 0 0 0 5 55 2 0 0 0 0 4 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 66 70 1 0 0 0 0 68 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 95100 1 0 0 0 0 98101 1 0 0 0 0 94102 2 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 92104 1 0 0 0 0 104105 1 0 0 0 0 90105 1 0 0 0 0 89106 2 0 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 87108 1 0 0 0 0 108109 1 0 0 0 0 85109 1 0 0 0 0 84110 2 0 0 0 0 80110 1 0 0 0 0 75111 2 0 0 0 0 64112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 113115 2 0 0 0 0 63116 2 0 0 0 0 61117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 60120 2 0 0 0 0 58121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 57124 2 0 0 0 0 M END > 2,109 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2cccc(c2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2cccc(c2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1 > 1,690.05 > 4.70 > 22 > 8 > 14 > 44 $$$$ Mrv2206 07082205062D 131144 0 0 0 0 999 V2000 20.0446 -13.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1282 -12.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4592 -12.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5428 -11.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8739 -10.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1212 -11.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4523 -10.6717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6997 -11.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0307 -10.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2469 -10.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7598 -10.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2426 -9.4495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0281 -9.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9348 -10.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5201 -9.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6951 -9.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2848 -10.1263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4599 -10.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0451 -9.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2201 -9.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8053 -8.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9803 -8.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5655 -7.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7405 -7.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3258 -7.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7360 -6.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5610 -6.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9712 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6333 -5.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2446 -4.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2420 -3.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9551 -3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 -2.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2835 -1.9959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5359 -1.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1212 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5314 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1166 0.9316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2916 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8769 1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 2.3579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1121 2.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5268 1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8723 3.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3564 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7712 -0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3609 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6184 -1.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6709 -3.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6735 -4.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9604 -4.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7914 -5.7612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9758 -7.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0496 -10.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9575 -9.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2954 -10.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9644 -11.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7170 -11.1063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3860 -11.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1386 -11.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8076 -11.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5602 -11.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2292 -11.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9818 -11.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6507 -12.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4033 -11.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0723 -12.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9887 -12.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2361 -13.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0671 -14.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2469 -14.2235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9090 -13.4709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5203 -12.9169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8367 -14.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2515 -15.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8413 -16.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2560 -17.0813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8458 -17.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2606 -18.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8504 -19.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2651 -19.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8549 -20.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2697 -21.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0947 -21.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5095 -22.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0992 -22.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2742 -22.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8640 -23.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2020 -24.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5906 -24.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5933 -25.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8801 -26.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8828 -26.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5517 -27.3670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2993 -28.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7141 -28.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3038 -29.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7186 -30.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5436 -30.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9584 -31.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5482 -31.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7232 -31.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3084 -31.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9629 -32.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4788 -29.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0641 -28.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4743 -28.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2169 -27.3713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1643 -25.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1617 -24.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8749 -24.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0438 -23.6017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8595 -22.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0208 -17.7998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8249 -11.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9086 -11.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6612 -10.6717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2396 -10.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4870 -10.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0654 -10.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3964 -10.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4800 -9.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1455 -12.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7240 -12.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3929 -13.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3093 -13.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2222 -10.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8006 -10.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1317 -9.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2153 -8.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8808 -12.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 41 44 1 0 0 0 0 37 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 35 47 1 0 0 0 0 47 48 1 0 0 0 0 33 48 1 0 0 0 0 32 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 30 51 1 0 0 0 0 51 52 1 0 0 0 0 28 52 1 0 0 0 0 27 53 2 0 0 0 0 23 53 1 0 0 0 0 18 54 2 0 0 0 0 5 55 2 0 0 0 0 4 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 69 73 1 0 0 0 0 71 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 98103 1 0 0 0 0 101104 1 0 0 0 0 97105 2 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 95107 1 0 0 0 0 107108 1 0 0 0 0 93108 1 0 0 0 0 92109 2 0 0 0 0 109110 1 0 0 0 0 110111 2 0 0 0 0 90111 1 0 0 0 0 111112 1 0 0 0 0 88112 1 0 0 0 0 87113 2 0 0 0 0 83113 1 0 0 0 0 78114 2 0 0 0 0 67115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 116118 2 0 0 0 0 66119 2 0 0 0 0 64120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 63123 2 0 0 0 0 61124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 60127 2 0 0 0 0 58128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 57131 2 0 0 0 0 M END > 2,110 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2cccc(c2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2cccc(c2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1 > 1,789.18 > 4.70 > 23 > 8 > 14 > 48 $$$$ Mrv2206 07082205062D 138151 0 0 0 0 999 V2000 19.6528 -8.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5779 -8.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2520 -9.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1771 -10.2123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4281 -10.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7540 -10.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0051 -10.4285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3310 -9.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5820 -10.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4217 -11.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6025 -11.2056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2565 -10.4566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8619 -9.8962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1999 -11.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3749 -11.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9723 -12.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1474 -12.6686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7448 -13.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9199 -13.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5173 -14.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6924 -14.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2898 -14.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4649 -14.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0623 -15.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2374 -15.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8150 -14.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2176 -14.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -13.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9737 -13.3821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7911 -12.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0710 -12.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 -11.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 -10.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -11.2934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 -10.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 -10.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -9.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -10.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 -10.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -10.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 -10.0249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -9.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -9.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 -10.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -9.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 -9.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4326 -9.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 -10.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7683 -10.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4884 -11.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4998 -12.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1204 -12.6988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0425 -14.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1672 -14.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3532 -11.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8512 -10.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6001 -10.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2742 -10.8177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0232 -10.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6972 -10.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4462 -10.6015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1203 -11.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8692 -10.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5433 -11.2068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2923 -10.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9664 -11.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7153 -10.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3894 -11.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1384 -11.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8124 -11.5960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7375 -12.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9886 -12.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8282 -13.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0090 -13.6704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6631 -12.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2685 -12.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6064 -14.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0287 -15.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6261 -15.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0485 -16.5280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6459 -17.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0682 -17.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6656 -18.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0879 -19.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6853 -20.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1077 -20.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9326 -20.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3549 -21.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9523 -22.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1274 -22.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7248 -22.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0707 -23.7123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4653 -24.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4767 -25.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7680 -25.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7794 -26.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4535 -26.8206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2094 -27.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6317 -28.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2291 -29.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6515 -29.7461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4764 -29.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8987 -30.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4961 -31.1635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6712 -31.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2489 -30.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9184 -31.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4042 -29.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9819 -28.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3845 -27.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1187 -26.8390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0479 -25.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0365 -24.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7452 -23.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9056 -23.0609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7051 -21.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8209 -17.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5614 -11.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6363 -10.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3853 -10.0826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9622 -9.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2133 -10.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7902 -10.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1162 -9.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1910 -8.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8915 -12.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4684 -12.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1425 -12.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0676 -13.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9441 -9.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5211 -9.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8470 -9.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9219 -8.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6223 -11.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1993 -11.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8734 -12.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7985 -12.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6750 -9.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 41 44 1 0 0 0 0 37 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 35 47 1 0 0 0 0 47 48 1 0 0 0 0 33 48 1 0 0 0 0 32 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 30 51 1 0 0 0 0 51 52 1 0 0 0 0 28 52 1 0 0 0 0 27 53 2 0 0 0 0 23 53 1 0 0 0 0 18 54 2 0 0 0 0 5 55 2 0 0 0 0 4 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 72 76 1 0 0 0 0 74 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 101106 1 0 0 0 0 104107 1 0 0 0 0 100108 2 0 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 98110 1 0 0 0 0 110111 1 0 0 0 0 96111 1 0 0 0 0 95112 2 0 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 93114 1 0 0 0 0 114115 1 0 0 0 0 91115 1 0 0 0 0 90116 2 0 0 0 0 86116 1 0 0 0 0 81117 2 0 0 0 0 70118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 119121 2 0 0 0 0 69122 2 0 0 0 0 67123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 66126 2 0 0 0 0 64127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 63130 2 0 0 0 0 61131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 60134 2 0 0 0 0 58135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 57138 2 0 0 0 0 M END > 2,112 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2cccc(c2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2cccc(c2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1 > 1,888.31 > 4.69 > 24 > 8 > 14 > 52 $$$$ Mrv2206 07082205062D 145158 0 0 0 0 999 V2000 24.0233 -11.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0852 -10.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4037 -10.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4657 -9.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7842 -9.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0408 -9.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3593 -8.9084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6159 -9.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9344 -8.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1577 -9.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6532 -8.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1182 -7.7448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9100 -7.9765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8286 -8.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3951 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5705 -7.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1371 -7.0711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3124 -7.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8790 -6.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0544 -6.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6632 -7.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0966 -7.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7054 -8.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1388 -9.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7476 -10.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9230 -10.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4895 -9.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6649 -9.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1999 -10.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4081 -9.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7061 -10.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9798 -9.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2778 -10.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2159 -11.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4143 -11.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0231 -12.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1985 -12.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8073 -12.7682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 -13.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8495 -14.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0248 -14.2209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 -13.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 -12.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 -14.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7650 -11.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1562 -10.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9809 -10.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5145 -9.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9554 -9.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6574 -8.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3837 -8.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1605 -8.6949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8807 -8.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9212 -7.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8462 -8.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2091 -9.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8906 -9.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6340 -9.2303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3155 -9.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0589 -9.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7404 -9.8026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4838 -9.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1653 -9.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9088 -9.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5902 -10.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3337 -9.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0151 -10.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7586 -9.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4400 -10.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1835 -9.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8649 -10.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6084 -9.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2899 -10.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.2279 -11.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4845 -11.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3369 -12.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5193 -12.5489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1616 -11.8055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7581 -11.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1281 -13.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5615 -13.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1703 -14.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6037 -15.4056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2125 -16.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6460 -16.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2548 -17.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6882 -18.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2970 -18.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7304 -19.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5551 -19.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9885 -20.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5973 -21.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7727 -21.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3814 -21.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7391 -22.5886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1426 -23.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1670 -23.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4650 -24.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4894 -25.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1709 -25.7062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9392 -26.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3727 -27.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9815 -27.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4149 -28.6283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2395 -28.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6730 -29.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2818 -30.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4571 -30.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0237 -29.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7152 -30.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1568 -27.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7234 -27.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1146 -26.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8366 -25.7457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7387 -24.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7143 -23.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4163 -22.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5639 -21.9556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3392 -20.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3879 -16.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0333 -10.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0952 -9.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8387 -8.9084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.4138 -8.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6703 -9.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2454 -9.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5639 -8.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6259 -7.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3781 -11.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9532 -10.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6347 -11.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5727 -12.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3956 -8.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9707 -8.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2892 -8.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3512 -7.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1034 -10.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6785 -10.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3599 -11.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2980 -11.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1209 -8.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6960 -8.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0145 -7.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0765 -7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8286 -10.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 41 44 1 0 0 0 0 37 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 35 47 1 0 0 0 0 47 48 1 0 0 0 0 33 48 1 0 0 0 0 32 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 30 51 1 0 0 0 0 51 52 1 0 0 0 0 28 52 1 0 0 0 0 27 53 2 0 0 0 0 23 53 1 0 0 0 0 18 54 2 0 0 0 0 5 55 2 0 0 0 0 4 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 75 79 1 0 0 0 0 77 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 104109 1 0 0 0 0 107110 1 0 0 0 0 103111 2 0 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 101113 1 0 0 0 0 113114 1 0 0 0 0 99114 1 0 0 0 0 98115 2 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 96117 1 0 0 0 0 117118 1 0 0 0 0 94118 1 0 0 0 0 93119 2 0 0 0 0 89119 1 0 0 0 0 84120 2 0 0 0 0 73121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 122124 2 0 0 0 0 72125 2 0 0 0 0 70126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 69129 2 0 0 0 0 67130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 66133 2 0 0 0 0 64134 1 0 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 63137 2 0 0 0 0 61138 1 0 0 0 0 138139 1 0 0 0 0 139140 1 0 0 0 0 60141 2 0 0 0 0 58142 1 0 0 0 0 142143 1 0 0 0 0 143144 1 0 0 0 0 57145 2 0 0 0 0 M END > 2,113 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2cccc(c2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2cccc(c2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)nn1 > 1,987.45 > 4.69 > 25 > 8 > 14 > 56 $$$$ Mrv2206 07082205062D 97106 0 0 1 0 999 V2000 -14.2953 -17.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2953 -16.4906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.0098 -16.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7242 -16.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.7242 -17.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4387 -17.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4387 -18.5531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.1532 -17.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4387 -16.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1532 -16.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8677 -16.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5821 -16.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.6684 -17.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4753 -17.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8878 -16.7682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.3358 -16.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.8109 -18.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3260 -18.9038 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -18.5055 -18.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0206 -19.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2001 -19.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7152 -20.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0507 -20.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8712 -20.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2068 -21.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3561 -20.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1766 -20.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6615 -19.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4376 -21.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.7231 -20.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8947 -20.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2816 -19.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4970 -19.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3254 -20.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9385 -21.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8839 -19.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8645 -18.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0098 -15.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5808 -16.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8664 -16.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1519 -16.0781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4374 -16.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7229 -16.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0085 -16.4906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2940 -16.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5795 -16.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8651 -16.0781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1506 -16.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4361 -16.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 -16.4906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0072 -16.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -16.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5782 -16.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8638 -16.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 -16.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4348 -16.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 -16.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -16.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 -16.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 -16.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -17.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -17.3111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 -16.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 -17.3494 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4257 -17.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 -17.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -17.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 -18.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 -19.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 -19.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 -20.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5751 -18.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 -18.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 -18.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4936 -19.8175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -19.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 -18.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6496 -18.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4342 -18.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -19.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 -19.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0473 -17.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -17.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -17.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 -15.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 -17.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4361 -15.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1506 -17.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8651 -15.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5795 -17.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2940 -15.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0085 -17.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7229 -15.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4374 -17.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1519 -15.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8664 -17.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5808 -15.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 18 28 1 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 21 37 1 0 0 0 0 3 38 2 0 0 0 0 2 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 44 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 47 46 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 50 49 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 58 62 1 0 0 0 0 60 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 66 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 64 74 1 0 0 0 0 69 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 68 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 76 81 1 0 0 0 0 79 82 1 0 0 0 0 67 83 1 0 0 0 0 52 84 2 0 0 0 0 51 85 1 0 0 0 0 50 86 1 1 0 0 0 49 87 2 0 0 0 0 48 88 1 0 0 0 0 47 89 1 6 0 0 0 46 90 2 0 0 0 0 45 91 1 0 0 0 0 44 92 1 1 0 0 0 43 93 2 0 0 0 0 42 94 1 0 0 0 0 41 95 1 6 0 0 0 40 96 2 0 0 0 0 39 97 1 0 0 0 0 M CHG 2 18 1 64 1 M END > 2,114 > C[C@H](N(C)C(=O)CNCCCn1cc(C[n+]2ccc3c(C)c4[nH]c5ccc(O)cc5c4c(C)c3c2)nn1)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(CCCn1cc(C[n+]2ccc3c(C)c4[nH]c5ccc(O)cc5c4c(C)c3c2)nn1)CC(N)=O > 1,325.59 > -6.49 > 14 > 6 > 10 > 26 $$$$ Mrv2206 07082205062D 90101 0 0 0 0 999 V2000 5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9012 -14.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5657 -14.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9782 -15.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8032 -15.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2157 -16.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8032 -17.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0581 -17.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -18.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -19.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1051 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1051 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -20.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2485 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9630 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 -20.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1064 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5354 -20.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6788 -20.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -20.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5367 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2511 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9656 -20.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3945 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8235 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 -20.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2524 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2524 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9669 -19.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6814 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6814 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3958 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1495 -20.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7016 -21.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5266 -21.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9391 -21.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7641 -21.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2490 -21.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0336 -21.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7481 -20.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4625 -21.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1770 -20.9732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1770 -20.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8915 -19.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6060 -20.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6060 -20.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8915 -21.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3204 -19.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4625 -22.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7481 -22.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0336 -22.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2490 -22.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5266 -22.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7016 -22.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2891 -21.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4821 -21.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9669 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -21.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5367 -19.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -21.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -19.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -21.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7232 -17.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9782 -17.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5657 -16.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7452 -14.8320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 59 64 1 0 0 0 0 62 65 1 0 0 0 0 58 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 56 68 1 0 0 0 0 68 69 1 0 0 0 0 54 69 1 0 0 0 0 53 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 51 72 1 0 0 0 0 72 73 1 0 0 0 0 49 73 1 0 0 0 0 48 74 2 0 0 0 0 44 74 1 0 0 0 0 39 75 2 0 0 0 0 36 76 2 0 0 0 0 33 77 2 0 0 0 0 30 78 2 0 0 0 0 25 79 2 0 0 0 0 20 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 18 82 1 0 0 0 0 17 83 2 0 0 0 0 83 84 1 0 0 0 0 15 84 1 0 0 0 0 84 85 2 0 0 0 0 12 85 1 0 0 0 0 11 86 2 0 0 0 0 86 87 1 0 0 0 0 9 87 1 0 0 0 0 87 88 2 0 0 0 0 6 88 1 0 0 0 0 5 89 1 0 0 0 0 89 90 1 0 0 0 0 2 90 1 0 0 0 0 M END > 2,115 > CN1CCN(CC1)c1ccc2[nH]c(nc2c1)-c1ccc2[nH]c(nc2c1)-c1cccc(OCCCC(=O)NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCOc2cccc(c2)-c2nc3cc(ccc3[nH]2)-c2nc3cc(ccc3[nH]2)N2CCN(C)CC2)c1 > 1,216.42 > 4.14 > 15 > 9 > 12 > 25 $$$$ Mrv2206 07082205062D 96107 0 0 1 0 999 V2000 18.9643 -21.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -20.8062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2498 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5354 -20.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1064 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 -20.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9630 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2485 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -20.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1051 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -19.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -18.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7232 -17.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9782 -17.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5657 -16.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9782 -15.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5657 -14.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7452 -14.8320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9012 -14.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8032 -15.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2157 -16.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8032 -17.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0581 -17.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1051 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -21.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -19.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6788 -20.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -20.3937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8222 -20.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5367 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2511 -20.8062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.9656 -20.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3945 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8235 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 -20.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2524 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2524 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9669 -19.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6814 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6814 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3958 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1495 -20.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7016 -21.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5266 -21.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9391 -21.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7641 -21.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2490 -21.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0336 -21.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7481 -20.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4625 -21.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1770 -20.9732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1770 -20.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8915 -19.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6060 -20.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6060 -20.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8915 -21.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3204 -19.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4625 -22.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7481 -22.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0336 -22.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2490 -22.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5266 -22.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7016 -22.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2891 -21.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4821 -21.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9669 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -21.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9656 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2511 -21.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5367 -19.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -21.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -21.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6788 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 31 34 1 0 0 0 0 27 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 25 37 1 0 0 0 0 37 38 1 0 0 0 0 23 38 1 0 0 0 0 22 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 20 41 1 0 0 0 0 41 42 1 0 0 0 0 18 42 1 0 0 0 0 17 43 2 0 0 0 0 13 43 1 0 0 0 0 8 44 2 0 0 0 0 3 45 2 0 0 0 0 2 46 1 0 0 0 0 46 47 1 0 0 0 0 48 47 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 51 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 73 78 1 0 0 0 0 76 79 1 0 0 0 0 72 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 70 82 1 0 0 0 0 82 83 1 0 0 0 0 68 83 1 0 0 0 0 67 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 65 86 1 0 0 0 0 86 87 1 0 0 0 0 63 87 1 0 0 0 0 62 88 2 0 0 0 0 58 88 1 0 0 0 0 53 89 2 0 0 0 0 52 90 1 0 0 0 0 51 91 1 6 0 0 0 50 92 2 0 0 0 0 49 93 1 0 0 0 0 48 94 1 1 0 0 0 47 95 2 0 0 0 0 46 96 1 0 0 0 0 M END > 2,116 > C[C@@H](N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1)C(=O)NCCNC(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1 > 1,300.58 > 6.52 > 15 > 6 > 12 > 25 $$$$ Mrv2206 07082205062D 102113 0 0 1 0 999 V2000 14.6775 -18.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -19.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 -20.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9630 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2485 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -20.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1051 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -19.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -18.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7232 -17.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9782 -17.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5657 -16.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9782 -15.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5657 -14.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7452 -14.8320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9012 -14.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8032 -15.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2157 -16.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8032 -17.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0581 -17.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1051 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -21.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1064 -20.8062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8209 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5354 -20.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -20.3937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9643 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6788 -20.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -20.8062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1077 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -20.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5367 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2511 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9656 -20.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3945 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8235 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 -20.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2524 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2524 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9669 -19.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6814 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6814 -20.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3958 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1495 -20.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7016 -21.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5266 -21.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9391 -21.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7641 -21.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2490 -21.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0336 -21.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7481 -20.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4625 -21.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1770 -20.9732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1770 -20.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8915 -19.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6060 -20.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6060 -20.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8915 -21.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3204 -19.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4625 -22.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7481 -22.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0336 -22.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2490 -22.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5266 -22.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7016 -22.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2891 -21.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4821 -21.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9669 -20.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -21.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -19.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -21.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6788 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -19.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -18.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -21.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -19.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5354 -21.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -19.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1064 -21.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 24 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 22 34 1 0 0 0 0 34 35 1 0 0 0 0 20 35 1 0 0 0 0 19 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 17 38 1 0 0 0 0 38 39 1 0 0 0 0 15 39 1 0 0 0 0 14 40 2 0 0 0 0 10 40 1 0 0 0 0 5 41 2 0 0 0 0 42 4 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 45 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 47 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 74 79 1 0 0 0 0 77 80 1 0 0 0 0 73 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 71 83 1 0 0 0 0 83 84 1 0 0 0 0 69 84 1 0 0 0 0 68 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 66 87 1 0 0 0 0 87 88 1 0 0 0 0 64 88 1 0 0 0 0 63 89 2 0 0 0 0 59 89 1 0 0 0 0 54 90 2 0 0 0 0 49 91 2 0 0 0 0 48 92 1 1 0 0 0 47 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 46 96 2 0 0 0 0 45 97 1 6 0 0 0 44 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 43101 2 0 0 0 0 42102 1 1 0 0 0 M END > 2,117 > CCCN([C@H](C)C(=O)N(CCC)[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)NCCNC(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1)C(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1 > 1,384.75 > 9.15 > 15 > 6 > 12 > 31 $$$$ Mrv2206 07082205062D 112123 0 0 1 0 999 V2000 24.6801 -26.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -25.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9656 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9656 -24.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2511 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5367 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6788 -24.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5354 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1064 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9630 -24.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2485 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8666 -21.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1216 -20.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7091 -20.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1216 -19.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7091 -18.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8886 -18.5445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -16.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0446 -17.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9466 -19.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3591 -20.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9466 -20.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2015 -21.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2485 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5354 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -23.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6788 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -25.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -26.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2511 -23.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3945 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8235 -24.5187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8235 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 -25.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 -25.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2524 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9669 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6814 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3958 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1103 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8248 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5393 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2537 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9682 -24.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6827 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6827 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3971 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1116 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1116 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8261 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5798 -24.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1318 -24.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9568 -24.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3693 -25.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1943 -25.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6792 -24.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.4638 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1783 -24.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8928 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6072 -24.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.6072 -23.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3217 -23.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0362 -23.8607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.0362 -24.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3217 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7507 -23.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8928 -25.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1783 -26.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4638 -25.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6792 -26.1781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9568 -26.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1318 -26.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7193 -25.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9123 -25.3391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3971 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1103 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3945 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 37 40 1 0 0 0 0 33 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 31 43 1 0 0 0 0 43 44 1 0 0 0 0 29 44 1 0 0 0 0 28 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 26 47 1 0 0 0 0 47 48 1 0 0 0 0 24 48 1 0 0 0 0 23 49 2 0 0 0 0 19 49 1 0 0 0 0 14 50 2 0 0 0 0 13 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 11 54 2 0 0 0 0 10 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 8 58 2 0 0 0 0 7 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 5 62 2 0 0 0 0 4 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 66 65 1 6 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 66 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 95100 1 0 0 0 0 98101 1 0 0 0 0 94102 2 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 92104 1 0 0 0 0 104105 1 0 0 0 0 90105 1 0 0 0 0 89106 2 0 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 87108 1 0 0 0 0 108109 1 0 0 0 0 85109 1 0 0 0 0 84110 2 0 0 0 0 80110 1 0 0 0 0 75111 2 0 0 0 0 64112 2 0 0 0 0 M END > 2,118 > CCCN(CC(=O)N[C@H](CCCCNC(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1)C(N)=O)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CN(CCC)C(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1 > 1,526.90 > 7.35 > 17 > 7 > 12 > 39 $$$$ Mrv2206 07082205062D 104115 0 0 1 0 999 V2000 29.6814 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6814 -24.5187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9669 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2524 -24.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 -24.1062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8235 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3945 -24.5187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.6801 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9656 -24.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2511 -24.1062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5367 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -24.5187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1077 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -25.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -25.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6788 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5354 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1064 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9630 -24.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2485 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8666 -21.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1216 -20.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7091 -20.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1216 -19.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7091 -18.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8886 -18.5445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -16.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0446 -17.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9466 -19.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3591 -20.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9466 -20.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2015 -21.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2485 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5367 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2511 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -23.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3945 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8235 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9669 -23.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3958 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1103 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8248 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5393 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2537 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9682 -24.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6827 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6827 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3971 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1116 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1116 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8261 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5798 -24.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1318 -24.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9568 -24.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3693 -25.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1943 -25.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6792 -24.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.4638 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1783 -24.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8928 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6072 -24.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.6072 -23.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3217 -23.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0362 -23.8607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.0362 -24.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3217 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7507 -23.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8928 -25.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1783 -26.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4638 -25.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6792 -26.1781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9568 -26.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1318 -26.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7193 -25.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9123 -25.3391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3971 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1103 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 46 49 1 0 0 0 0 42 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 40 52 1 0 0 0 0 52 53 1 0 0 0 0 38 53 1 0 0 0 0 37 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 35 56 1 0 0 0 0 56 57 1 0 0 0 0 33 57 1 0 0 0 0 32 58 2 0 0 0 0 28 58 1 0 0 0 0 23 59 2 0 0 0 0 12 60 2 0 0 0 0 11 61 1 1 0 0 0 9 62 2 0 0 0 0 8 63 1 6 0 0 0 6 64 2 0 0 0 0 5 65 1 1 0 0 0 3 66 2 0 0 0 0 2 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 88 93 1 0 0 0 0 91 94 1 0 0 0 0 87 95 2 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 85 97 1 0 0 0 0 97 98 1 0 0 0 0 83 98 1 0 0 0 0 82 99 2 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 80101 1 0 0 0 0 101102 1 0 0 0 0 78102 1 0 0 0 0 77103 2 0 0 0 0 73103 1 0 0 0 0 68104 2 0 0 0 0 M END > 2,119 > C[C@@H](NC(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCCCNC(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1)C(N)=O > 1,414.69 > 5.21 > 17 > 11 > 12 > 31 $$$$ Mrv2206 07082205062D 108119 0 0 1 0 999 V2000 23.2511 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2511 -24.1062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5367 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -24.5187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1077 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -25.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -25.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6788 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5354 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1064 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9630 -24.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2485 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8666 -21.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1216 -20.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7091 -20.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1216 -19.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7091 -18.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8886 -18.5445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -16.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0446 -17.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9466 -19.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3591 -20.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9466 -20.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2015 -21.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2485 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5367 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9656 -24.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3945 -24.5187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.1090 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8235 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 -24.1062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2524 -24.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9669 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6814 -24.5187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3958 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1103 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8248 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5393 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2537 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9682 -24.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6827 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6827 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3971 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1116 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1116 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8261 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5798 -24.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1318 -24.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9568 -24.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3693 -25.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1943 -25.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6792 -24.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.4638 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1783 -24.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8928 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6072 -24.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.6072 -23.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3217 -23.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0362 -23.8607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.0362 -24.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3217 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7507 -23.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8928 -25.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1783 -26.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4638 -25.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6792 -26.1781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9568 -26.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1318 -26.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7193 -25.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9123 -25.3391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3971 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1103 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3958 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6814 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9669 -23.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2524 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8235 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3945 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -23.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9656 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 37 40 1 0 0 0 0 33 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 31 43 1 0 0 0 0 43 44 1 0 0 0 0 29 44 1 0 0 0 0 28 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 26 47 1 0 0 0 0 47 48 1 0 0 0 0 24 48 1 0 0 0 0 23 49 2 0 0 0 0 19 49 1 0 0 0 0 14 50 2 0 0 0 0 3 51 2 0 0 0 0 2 52 1 0 0 0 0 52 53 1 0 0 0 0 54 53 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 57 56 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 60 59 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 82 87 1 0 0 0 0 85 88 1 0 0 0 0 81 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 79 91 1 0 0 0 0 91 92 1 0 0 0 0 77 92 1 0 0 0 0 76 93 2 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 74 95 1 0 0 0 0 95 96 1 0 0 0 0 72 96 1 0 0 0 0 71 97 2 0 0 0 0 67 97 1 0 0 0 0 62 98 2 0 0 0 0 61 99 1 0 0 0 0 60100 1 6 0 0 0 59101 2 0 0 0 0 58102 1 0 0 0 0 57103 1 1 0 0 0 56104 2 0 0 0 0 55105 1 0 0 0 0 54106 1 6 0 0 0 53107 2 0 0 0 0 52108 1 0 0 0 0 M END > 2,120 > C[C@@H](N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1)C(=O)N[C@H](CCCCNC(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1)C(N)=O > 1,470.80 > 6.11 > 17 > 7 > 12 > 31 $$$$ Mrv2206 07082205062D 109120 0 0 1 0 999 V2000 21.1077 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -22.8687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3933 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6788 -22.8687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6788 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -21.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -22.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -20.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5354 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1064 -23.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9630 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2485 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -22.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1051 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9225 -23.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3705 -22.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5455 -22.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1330 -21.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 -21.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -22.5441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0384 -22.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 -22.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 -22.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 -22.7017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 -23.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -23.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -23.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -22.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -22.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 -23.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 -21.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 -21.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0384 -21.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -21.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5455 -21.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3705 -21.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7830 -21.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5900 -22.0482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1051 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 -22.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1064 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -24.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -23.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5367 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2511 -23.2812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9656 -22.8687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3945 -22.8687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1090 -23.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8235 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 -23.2812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2524 -22.8687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9669 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6814 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3958 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1103 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8248 -23.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5393 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5393 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2537 -21.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9682 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9682 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6827 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4363 -22.9456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9884 -23.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8134 -23.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2259 -24.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0509 -24.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5358 -23.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.3204 -23.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0349 -23.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7494 -23.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4638 -23.4482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.4638 -22.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1783 -22.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8928 -22.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.8928 -23.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1783 -23.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6072 -22.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7494 -24.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0349 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3204 -24.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5358 -24.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.8134 -24.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9884 -24.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5759 -24.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7689 -24.1016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2537 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9669 -24.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2524 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8235 -22.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3945 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -24.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9656 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2511 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5367 -22.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 37 40 1 0 0 0 0 33 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 31 43 1 0 0 0 0 43 44 1 0 0 0 0 29 44 1 0 0 0 0 28 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 26 47 1 0 0 0 0 47 48 1 0 0 0 0 24 48 1 0 0 0 0 23 49 2 0 0 0 0 19 49 1 0 0 0 0 14 50 2 0 0 0 0 13 51 1 0 0 0 0 3 52 2 0 0 0 0 2 53 1 0 0 0 0 53 54 1 0 0 0 0 55 54 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 58 57 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 61 60 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 83 88 1 0 0 0 0 86 89 1 0 0 0 0 82 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 80 92 1 0 0 0 0 92 93 1 0 0 0 0 78 93 1 0 0 0 0 77 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 75 96 1 0 0 0 0 96 97 1 0 0 0 0 73 97 1 0 0 0 0 72 98 2 0 0 0 0 68 98 1 0 0 0 0 63 99 2 0 0 0 0 62100 1 0 0 0 0 61101 1 1 0 0 0 60102 2 0 0 0 0 59103 1 0 0 0 0 58104 1 6 0 0 0 57105 2 0 0 0 0 56106 1 0 0 0 0 55107 1 1 0 0 0 54108 2 0 0 0 0 53109 1 0 0 0 0 M END > 2,121 > C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1)C(=O)N(CCCCN(C)C(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1)CC(N)=O > 1,484.82 > 5.90 > 17 > 5 > 12 > 31 $$$$ Mrv2206 07082205062D 116127 0 0 1 0 999 V2000 16.8209 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5354 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5354 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1064 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9630 -24.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2485 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8666 -21.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1216 -20.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7091 -20.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1216 -19.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7091 -18.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8886 -18.5445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -16.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0446 -17.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9466 -19.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3591 -20.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9466 -20.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2015 -21.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2485 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8209 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -24.5187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9643 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6788 -24.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -24.1062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1077 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5367 -24.5187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2511 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9656 -24.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -24.1062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.3945 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8235 -24.5187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8235 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 -25.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 -25.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2524 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9669 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6814 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3958 -24.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1103 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8248 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5393 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2537 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9682 -24.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6827 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6827 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3971 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1116 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1116 -24.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8261 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5798 -24.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1318 -24.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9568 -24.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3693 -25.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1943 -25.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6792 -24.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.4638 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1783 -24.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8928 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6072 -24.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.6072 -23.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3217 -23.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0362 -23.8607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.0362 -24.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3217 -25.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7507 -23.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8928 -25.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1783 -26.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4638 -25.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6792 -26.1781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9568 -26.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1318 -26.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7193 -25.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9123 -25.3391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3971 -24.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1103 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3945 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9656 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -25.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6801 -26.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2511 -23.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5367 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8222 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -22.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -25.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -23.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6788 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -25.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3933 -26.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -23.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2498 -25.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 24 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 22 34 1 0 0 0 0 34 35 1 0 0 0 0 20 35 1 0 0 0 0 19 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 17 38 1 0 0 0 0 38 39 1 0 0 0 0 15 39 1 0 0 0 0 14 40 2 0 0 0 0 10 40 1 0 0 0 0 5 41 2 0 0 0 0 42 4 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 45 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 47 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 51 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 54 53 1 6 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 54 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 83 88 1 0 0 0 0 86 89 1 0 0 0 0 82 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 80 92 1 0 0 0 0 92 93 1 0 0 0 0 78 93 1 0 0 0 0 77 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 75 96 1 0 0 0 0 96 97 1 0 0 0 0 73 97 1 0 0 0 0 72 98 2 0 0 0 0 68 98 1 0 0 0 0 63 99 2 0 0 0 0 52100 2 0 0 0 0 51101 1 6 0 0 0 50102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 49105 2 0 0 0 0 48106 1 1 0 0 0 47107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 46110 2 0 0 0 0 45111 1 6 0 0 0 44112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 43115 2 0 0 0 0 42116 1 1 0 0 0 M END > 2,122 > CCCN([C@H](C)C(=O)N(CCC)[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)N(CCC)[C@H](C)C(=O)N[C@H](CCCCNC(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1)C(N)=O)C(=O)CCCOc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1nc2cc(ccc2[nH]1)N1CCN(C)CC1 > 1,583.01 > 9.63 > 17 > 7 > 12 > 39 $$$$ Mrv2206 07082205062D 73 80 0 0 0 0 999 V2000 -14.2894 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -14.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -14.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 37 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 36 49 1 0 0 0 0 45 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 56 63 1 0 0 0 0 35 64 2 0 0 0 0 21 65 2 0 0 0 0 20 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 11 69 1 0 0 0 0 19 69 1 0 0 0 0 4 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 2 0 0 0 0 2 73 1 0 0 0 0 M END > 2,123 > Nc1nc(N)nc(NCCCCNc2c3ccccc3nc3c(cccc23)C(=O)NCCCNCCCNCCCNC(=O)c2cccc3c(NCCCCNc4nc(N)nc(N)n4)c4ccccc4nc23)n1 > 989.21 > 3.61 > 20 > 12 > 8 > 28 $$$$ Mrv2206 07082205062D 85 91 0 0 0 0 999 V2000 14.8972 -2.9491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1827 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4682 -2.9491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7538 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0393 -2.9491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 -3.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 -6.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 -7.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 -7.8991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 -8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 -9.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 -9.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 -10.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 -11.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -11.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -12.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -12.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -13.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -14.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -14.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 -15.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4505 -16.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 -16.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 -15.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9354 -16.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5999 -17.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0848 -18.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7492 -19.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2342 -19.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0546 -19.6046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5396 -20.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 -20.1858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2040 -21.0257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3835 -21.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0480 -21.8656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2275 -21.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8919 -22.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -22.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7359 -23.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 -23.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 -24.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -25.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8853 -24.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 -25.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 -26.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 -27.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -27.8088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6689 -28.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 -29.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8183 -29.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4827 -30.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9676 -31.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6321 -32.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1170 -32.7396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 -33.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -34.1607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 -33.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 -32.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -32.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 -32.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 -26.9689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2141 -26.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -25.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 -24.4716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8986 -20.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -12.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -11.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 -11.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -11.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 -7.8991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 -3.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7538 -1.7116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4682 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4682 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1827 -1.7116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 61 68 1 0 0 0 0 54 69 2 0 0 0 0 53 70 1 0 0 0 0 70 71 2 0 0 0 0 50 71 1 0 0 0 0 49 72 2 0 0 0 0 42 73 2 0 0 0 0 37 73 1 0 0 0 0 25 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 2 0 0 0 0 23 77 1 0 0 0 0 16 78 2 0 0 0 0 15 79 1 0 0 0 0 79 80 2 0 0 0 0 12 80 1 0 0 0 0 11 81 2 0 0 0 0 4 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 2 85 1 0 0 0 0 M END > 2,124 > Nc1nc(N)nc(NCCCCNC(=N)c2ccc(cc2)C(=N)NCCCCNc2nc(N)nc(NCCCn3cc(CNc4nc(N)nc(NCCCCNC(=N)c5ccc(cc5)C(=N)NCCCCNc5nc(N)nc(N)n5)n4)nn3)n2)n1 > 1,166.39 > 1.53 > 34 > 20 > 7 > 36 $$$$ Mrv2206 07082205062D 56 58 0 0 0 0 999 V2000 -0.7145 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -14.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -16.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 41 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 37 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 35 51 1 0 0 0 0 28 52 2 0 0 0 0 27 53 1 0 0 0 0 53 54 2 0 0 0 0 24 54 1 0 0 0 0 23 55 2 0 0 0 0 16 56 2 0 0 0 0 2 56 1 0 0 0 0 M END > 2,125 > NCCN(CCN)CCNc1nc(N)nc(NCCCCNC(=N)c2ccc(cc2)C(=N)NCCCCNc2nc(N)nc(NCCN(CCN)CCN)n2)n1 > 781.04 > -1.95 > 22 > 14 > 3 > 30 $$$$ Mrv2206 07082205062D 90 97 0 0 1 0 999 V2000 17.5689 5.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8411 5.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8138 6.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0861 6.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3856 6.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4130 5.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0961 5.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8673 4.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0427 4.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7620 4.9719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9693 5.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3748 4.6286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5822 4.8575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3840 5.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5914 5.8871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3933 6.6880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6006 6.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4025 7.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6098 7.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4117 8.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6190 8.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4209 9.7770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0061 6.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9877 7.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7896 8.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3840 8.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1859 9.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7804 10.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9785 6.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9877 4.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1951 4.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6006 3.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7988 3.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2043 2.5693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4117 2.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8172 2.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0246 2.4549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4301 1.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6374 2.1117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 1.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 1.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 1.4253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6282 1.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8264 3.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0338 3.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8356 4.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 4.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8448 5.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2135 3.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4025 1.7685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8080 1.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0061 0.3956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7705 0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7115 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9107 -0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4747 -0.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6518 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 -0.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5496 -1.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0871 -2.2848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2642 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8016 -2.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9787 -2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5162 -3.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6933 -3.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -2.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 -2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 -2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0810 -1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9038 -1.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3664 -0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3725 -1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7328 -2.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2915 0.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0154 1.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7712 6.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6579 6.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0587 7.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7592 7.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7318 8.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4322 9.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4049 10.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1053 10.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8331 10.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8604 9.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1600 8.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1873 8.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4869 7.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5142 6.7864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 6 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 2 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 14 29 2 0 0 0 0 13 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 34 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 44 2 0 0 0 0 37 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 35 50 2 0 0 0 0 34 51 1 6 0 0 0 51 52 1 0 0 0 0 53 52 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 53 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 64 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 62 71 1 0 0 0 0 71 72 2 0 0 0 0 59 72 1 0 0 0 0 60 73 1 0 0 0 0 73 74 1 0 0 0 0 58 75 2 0 0 0 0 52 76 2 0 0 0 0 11 77 2 0 0 0 0 5 78 2 0 0 0 0 4 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 82 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 80 89 1 0 0 0 0 89 90 2 0 0 0 0 3 90 1 0 0 0 0 M END > 2,126 > CCc1nc2cc3ccccc3cc2cc1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C\C=C/C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc2cc3ccccc3cc2nc1CC)C(=O)N[C@@H](CCCCN)C(=O)NCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCN > 1,231.56 > 1.86 > 14 > 10 > 8 > 32 $$$$ Mrv2206 07082205062D 94101 0 0 1 0 999 V2000 -0.8783 -4.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 -5.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 -6.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 -6.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -6.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 -6.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 -5.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 -4.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -5.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 -5.8869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3630 -6.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 -6.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -6.6970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6103 -7.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 -8.0473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 -8.8574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7016 -9.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 -10.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 -10.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -11.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 -12.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4812 -12.9081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4812 -9.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -9.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 -9.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -10.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -11.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -11.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -7.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 -6.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 -6.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9489 -6.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -5.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8844 -5.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 -4.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 -4.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9758 -3.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7553 -3.4565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3790 -3.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1585 -3.7265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7821 -4.2666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5617 -3.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1853 -4.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9649 -4.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5885 -4.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3681 -4.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9917 -5.0768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7176 -3.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6262 -5.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2499 -5.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0940 -6.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7176 -6.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5617 -7.7772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2230 -4.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9112 -2.6464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6908 -2.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8467 -1.5662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2829 -0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6815 -0.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4917 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5937 -1.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3160 -1.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0224 -1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0065 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7128 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4352 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1415 0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8638 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5702 0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2925 -0.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3084 -1.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6021 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8798 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1734 -1.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4511 -1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7447 -1.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2842 0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2682 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3320 -2.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3144 -2.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -7.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 -7.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 -7.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 -7.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -8.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 -8.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 -9.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -9.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 -8.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7994 -8.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -8.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 -7.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 -7.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -6.3802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 10 6 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 2 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 14 29 2 0 0 0 0 13 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 38 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 6 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 48 2 0 0 0 0 41 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 39 54 2 0 0 0 0 38 55 1 6 0 0 0 55 56 1 0 0 0 0 57 56 1 6 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 57 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 68 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 66 75 1 0 0 0 0 75 76 2 0 0 0 0 63 76 1 0 0 0 0 64 77 1 0 0 0 0 77 78 1 0 0 0 0 62 79 2 0 0 0 0 56 80 2 0 0 0 0 11 81 2 0 0 0 0 5 82 2 0 0 0 0 4 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 86 91 1 0 0 0 0 91 92 2 0 0 0 0 92 93 1 0 0 0 0 84 93 1 0 0 0 0 93 94 2 0 0 0 0 3 94 1 0 0 0 0 M END > 2,127 > CCc1nc2cc3ccccc3cc2cc1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC\C=C\CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc2cc3ccccc3cc2nc1CC)C(=O)N[C@@H](CCCCN)C(=O)NCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCN > 1,287.67 > 3.64 > 14 > 10 > 8 > 36 $$$$ Mrv2206 07082205062D 98107 0 0 1 0 999 V2000 0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -4.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 -4.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -3.7894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3541 -2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 -2.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -2.4304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 -1.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2995 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 0.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 1.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 0.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 -1.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 -0.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 -0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6095 0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7810 1.5623 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 -6.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 -6.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -7.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -7.7606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7831 -8.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -8.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -9.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -8.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -9.9265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7284 -10.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -11.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 -11.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 -12.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 -12.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -12.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 -11.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 -10.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2977 -10.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 -9.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5239 -9.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 -9.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9216 -9.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5347 -9.0353 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 19 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 36 45 1 0 0 0 0 45 46 2 0 0 0 0 31 46 1 0 0 0 0 26 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 53 52 1 0 0 0 0 53 49 1 0 0 0 0 53 54 1 1 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 58 56 1 6 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 60 65 1 0 0 0 0 58 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 21 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 79 78 1 0 0 0 0 79 75 1 0 0 0 0 79 80 1 1 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 84 82 1 6 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 86 91 1 0 0 0 0 84 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 M CHG 2 72 1 98 1 M END > 2,128 > CCc1nc2cc3ccccc3cc2cc1C(=O)N(C)[C@@H](C\C=C\C[C@H](N(C)C(=O)c1cc2cc3ccccc3cc2nc1CC)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCC[NH3+] > 1,327.68 > 6.33 > 10 > 4 > 10 > 28 $$$$ Mrv2206 07082205062D 94103 0 0 1 0 999 V2000 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -4.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 -4.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -3.7894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3541 -2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -2.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 -2.7275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 -1.9206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6972 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 -0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 -0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 0.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 -1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 -2.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 -0.8586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0511 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6642 -1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4926 -1.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1057 -2.5147 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -9.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -9.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -9.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -9.1474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1665 -8.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 -9.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3381 -8.0855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 -7.8306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2942 -7.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0788 -6.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 -7.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 -7.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6481 -6.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 -5.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2504 -5.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7358 -8.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5204 -8.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5642 -9.1896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 -9.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 -10.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6189 -11.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 -11.9076 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 19 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 2 0 0 0 0 29 44 1 0 0 0 0 25 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 51 50 1 0 0 0 0 51 47 1 0 0 0 0 51 52 1 1 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 55 54 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 57 62 1 0 0 0 0 55 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 20 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 76 75 1 0 0 0 0 76 72 1 0 0 0 0 76 77 1 1 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 80 79 1 6 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 82 87 1 0 0 0 0 80 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 M CHG 2 69 1 94 1 M END > 2,129 > CCc1nc2cc3ccccc3cc2cc1C(=O)N[C@@H](C\C=C/C[C@H](NC(=O)c1cc2cc3ccccc3cc2nc1CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC[NH3+] > 1,271.58 > 5.44 > 10 > 8 > 10 > 28 $$$$ Mrv2206 07082205062D 94103 0 0 1 0 999 V2000 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -4.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 -4.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -3.7894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3541 -2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 -2.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -2.4304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 -1.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2995 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 0.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 1.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 0.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 -1.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 -0.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 -0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6095 0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7810 1.5623 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -9.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -9.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -9.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -9.1474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7376 -8.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -9.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -8.0855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -7.8306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8653 -7.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 -6.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -7.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 -7.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -6.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 -5.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 -5.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -8.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -8.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -9.1896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -9.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 -10.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -11.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 -11.9076 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 19 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 2 0 0 0 0 29 44 1 0 0 0 0 25 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 51 50 1 0 0 0 0 51 47 1 0 0 0 0 51 52 1 1 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 55 54 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 57 62 1 0 0 0 0 55 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 20 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 76 75 1 0 0 0 0 76 72 1 0 0 0 0 76 77 1 1 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 80 79 1 6 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 82 87 1 0 0 0 0 80 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 M CHG 2 69 1 94 1 M END > 2,130 > CCc1nc2cc3ccccc3cc2cc1C(=O)N[C@@H](C\C=C\C[C@H](NC(=O)c1cc2cc3ccccc3cc2nc1CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC[NH3+] > 1,271.58 > 5.44 > 10 > 8 > 10 > 28 $$$$ Mrv2206 07082205062D 98108 0 0 1 0 999 V2000 -4.9698 3.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6342 2.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 2.0044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1991 1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9441 2.0044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4291 2.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0935 3.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5784 4.0929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2429 4.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7278 5.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5483 5.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0332 6.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6976 6.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 6.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3922 6.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3989 4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8838 4.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7043 4.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1892 5.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0097 5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3453 4.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7345 3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2496 2.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8137 2.5856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3288 3.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 4.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 4.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 3.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 5.2553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 6.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 6.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 7.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5753 8.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 8.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 8.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 8.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8807 7.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 6.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 6.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 5.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 4.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 1.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -2.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8810 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 -1.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 -1.6431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0087 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 -0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 -1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 -0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3625 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 -2.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -3.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 -3.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7203 -4.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3334 -4.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1619 -5.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2349 -1.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 -3.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -0.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 0.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 3 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 24 2 0 0 0 0 8 25 2 0 0 0 0 26 2 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 2 0 0 0 0 29 44 1 0 0 0 0 28 45 2 0 0 0 0 26 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 52 51 1 0 0 0 0 52 53 1 6 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 59 64 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 57 66 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 55 68 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 54 71 2 0 0 0 0 52 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 77 76 1 0 0 0 0 77 73 1 0 0 0 0 77 78 1 1 0 0 0 78 79 1 0 0 0 0 80 79 1 6 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 82 87 1 0 0 0 0 80 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 88 94 2 0 0 0 0 78 95 2 0 0 0 0 72 96 2 0 0 0 0 50 97 1 0 0 0 0 97 98 2 0 0 0 0 48 98 1 0 0 0 0 M END > 2,131 > CCc1nc2cc3ccccc3cc2cc1C(=O)N[C@@H](CCn1cc(C[C@H](NC(=O)c2cc3cc4ccccc4cc3nc2CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN)nn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN > 1,324.60 > 4.48 > 14 > 8 > 11 > 29 $$$$ Mrv2206 07082205062D 100110 0 0 1 0 999 V2000 -4.9698 3.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6342 2.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 2.0044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1991 1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9441 2.0044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4291 2.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0935 3.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2730 3.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5784 4.0929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2429 4.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7278 5.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5483 5.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0332 6.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6976 6.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 6.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3922 6.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3989 4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8838 4.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7043 4.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1892 5.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0097 5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4946 5.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7345 3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2496 2.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8137 2.5856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3288 3.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 4.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 4.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 3.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 5.2553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 6.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 6.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 7.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5753 8.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 8.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 8.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 8.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8807 7.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 6.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 6.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 5.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 4.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 1.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -2.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8810 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 -1.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 -1.6431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0087 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 -0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 -1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 -0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3625 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 -2.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -3.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 -3.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7203 -4.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3334 -4.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1619 -5.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2349 -1.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 -3.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -0.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 0.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 3 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 9 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 2 0 0 0 0 8 26 2 0 0 0 0 27 2 1 0 0 0 0 27 28 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 36 45 1 0 0 0 0 45 46 2 0 0 0 0 31 46 1 0 0 0 0 30 47 2 0 0 0 0 27 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 54 53 1 0 0 0 0 54 55 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 61 66 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 59 68 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 57 70 2 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 56 73 2 0 0 0 0 54 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 79 78 1 0 0 0 0 79 75 1 0 0 0 0 79 80 1 1 0 0 0 80 81 1 0 0 0 0 82 81 1 6 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 84 89 1 0 0 0 0 82 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 90 96 2 0 0 0 0 80 97 2 0 0 0 0 74 98 2 0 0 0 0 52 99 1 0 0 0 0 99100 2 0 0 0 0 50100 1 0 0 0 0 M END > 2,132 > CCc1nc2cc3ccccc3cc2cc1C(=O)N[C@@H](Cc1cn(CC[C@H](N(C)C(=O)c2cc3cc4ccccc4cc3nc2CC)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCN)nn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN > 1,352.66 > 4.93 > 14 > 6 > 11 > 29 $$$$ Mrv2206 07082205062D 100110 0 0 1 0 999 V2000 -4.9698 3.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6342 2.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 2.0044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1991 1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9441 2.0044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4291 2.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0935 3.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5784 4.0929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2429 4.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7278 5.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5483 5.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0332 6.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6976 6.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 6.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3922 6.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3989 4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8838 4.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7043 4.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1892 5.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0097 5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3453 4.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7345 3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2496 2.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8137 2.5856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3288 3.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 4.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 4.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 3.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 5.2553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 6.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 6.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 7.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5753 8.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 8.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 8.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 8.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8807 7.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 6.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 6.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 5.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 4.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 1.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -2.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8810 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 -1.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 -1.6431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0087 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 -0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 -1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 -0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3625 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 -2.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -3.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 -3.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7203 -4.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3334 -4.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1619 -5.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2349 -1.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 -3.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -0.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 0.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 3 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 24 2 0 0 0 0 8 25 2 0 0 0 0 26 2 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 37 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 2 0 0 0 0 30 45 1 0 0 0 0 29 46 2 0 0 0 0 26 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 53 52 1 0 0 0 0 53 54 1 6 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 60 65 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 58 67 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 56 69 2 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 55 72 2 0 0 0 0 53 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 78 77 1 0 0 0 0 78 74 1 0 0 0 0 78 79 1 1 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 82 80 1 6 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 84 89 1 0 0 0 0 82 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 90 96 2 0 0 0 0 79 97 2 0 0 0 0 73 98 2 0 0 0 0 51 99 1 0 0 0 0 99100 2 0 0 0 0 49100 1 0 0 0 0 M END > 2,133 > CCc1nc2cc3ccccc3cc2cc1C(=O)N[C@@H](Cc1cn(CC[C@H](N(C)C(=O)c2cc3cc4ccccc4cc3nc2CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN)nn1)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCN > 1,352.66 > 4.93 > 14 > 6 > 11 > 29 $$$$ Mrv2206 07082205062D 102112 0 0 1 0 999 V2000 -4.9698 3.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6342 2.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 2.0044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1991 1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9441 2.0044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4291 2.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0935 3.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2730 3.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5784 4.0929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2429 4.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7278 5.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5483 5.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0332 6.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6976 6.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 6.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3922 6.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3989 4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8838 4.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7043 4.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1892 5.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0097 5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4946 5.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7345 3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2496 2.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8137 2.5856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3288 3.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 4.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 4.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 3.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 5.2553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 6.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 6.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 7.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5753 8.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 8.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 8.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 8.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8807 7.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 6.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 6.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 5.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 4.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 1.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -2.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8810 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 -1.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 -1.6431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0087 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 -0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 -1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 -0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3625 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 -2.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -3.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 -3.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7203 -4.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3334 -4.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1619 -5.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2349 -1.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 -3.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -0.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 0.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 3 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 9 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 2 0 0 0 0 8 26 2 0 0 0 0 27 2 1 0 0 0 0 27 28 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 36 45 1 0 0 0 0 45 46 2 0 0 0 0 31 46 1 0 0 0 0 30 47 2 0 0 0 0 27 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 54 53 1 0 0 0 0 54 55 1 6 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 62 67 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 60 69 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 58 71 2 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 57 74 2 0 0 0 0 54 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 80 79 1 0 0 0 0 80 76 1 0 0 0 0 80 81 1 1 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 84 82 1 6 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 86 91 1 0 0 0 0 84 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 92 98 2 0 0 0 0 81 99 2 0 0 0 0 75100 2 0 0 0 0 52101 1 0 0 0 0 101102 2 0 0 0 0 50102 1 0 0 0 0 M END > 2,134 > CCc1nc2cc3ccccc3cc2cc1C(=O)N(C)[C@@H](CCn1cc(C[C@H](N(C)C(=O)c2cc3cc4ccccc4cc3nc2CC)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCN)nn1)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCN > 1,380.71 > 5.38 > 14 > 4 > 11 > 29 $$$$ Mrv2206 07082205062D 57 62 0 0 0 0 999 V2000 -12.1460 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 34 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 33 47 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 31 49 1 0 0 0 0 25 50 2 0 0 0 0 19 51 2 0 0 0 0 13 52 1 0 0 0 0 52 53 2 0 0 0 0 11 54 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 9 56 1 0 0 0 0 10 57 2 0 0 0 0 6 57 1 0 0 0 0 M END > 2,135 > NCCCNc1ccc2ccc3ccc(NCCCNC(=O)CCNCCC(=O)NCCCNc4ccc5ccc6ccc(NCCCN)nc6c5n4)nc3c2n1 > 773.99 > 1.22 > 13 > 9 > 6 > 24 $$$$ Mrv2206 07082205062D 96104 0 0 1 0 999 V2000 0.9372 -7.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 -6.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -6.8565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0736 -6.3045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -5.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -4.9455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 0.5944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6776 -0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4981 0.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7175 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4678 0.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 -0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0501 -0.5999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8786 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 -1.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2763 -1.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3201 -2.7659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5355 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3640 -3.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 -4.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 -5.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 -5.9516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 -2.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9332 -3.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7617 -4.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9771 -4.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8056 -5.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4186 -5.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2033 -5.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3748 -4.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -1.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -0.8267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 1.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 2.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 3.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 3.6091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3554 3.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6909 4.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5114 4.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9963 3.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6608 3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8403 3.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5047 2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -0.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -1.5731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -3.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 -4.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 -4.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 -5.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -6.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -7.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 -8.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -7.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 -8.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -9.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -9.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 -5.7946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 -5.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 -4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -4.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -5.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 6 0 0 0 4 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 23 22 1 0 0 0 0 23 18 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 25 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 2 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 24 42 2 0 0 0 0 17 43 2 0 0 0 0 16 44 1 1 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 52 57 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 47 58 1 0 0 0 0 46 59 2 0 0 0 0 14 60 1 0 0 0 0 60 61 2 0 0 0 0 12 61 1 0 0 0 0 9 62 1 6 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 66 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 70 75 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 65 76 1 0 0 0 0 64 77 2 0 0 0 0 8 78 2 0 0 0 0 7 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 6 82 1 0 0 0 0 5 83 2 0 0 0 0 4 84 1 0 0 0 0 3 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 86 91 1 0 0 0 0 2 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 M END > 2,136 > CCc1nc2ccccc2cc1C(=O)N(C)[C@@H](CCn1cc(C[C@H](N(C)C(=O)c2cc3ccccc3nc2CC)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCN)nn1)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCN > 1,280.59 > 3.40 > 14 > 4 > 9 > 29 $$$$ Mrv2206 07082205062D 96104 0 0 1 0 999 V2000 0.9372 -7.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 -6.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -6.8565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0736 -6.3045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -5.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -4.9455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 0.5944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6776 -0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4981 0.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7175 0.5562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3306 1.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 -0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0501 -0.5999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8786 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 -1.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2763 -1.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3201 -2.7659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5355 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3640 -3.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 -4.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 -5.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 -5.9516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 -2.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9332 -3.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7617 -4.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9771 -4.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8056 -5.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4186 -5.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2033 -5.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3748 -4.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -1.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -0.8267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 1.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 2.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 3.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 3.6091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3554 3.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6909 4.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5114 4.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9963 3.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6608 3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8403 3.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5047 2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -0.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -1.5731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -3.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 -4.4025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5551 -4.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 -5.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -6.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -7.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 -8.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -7.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 -8.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -9.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -9.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 -5.7946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 -5.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 -4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -4.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -5.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 6 0 0 0 4 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 23 22 1 0 0 0 0 23 18 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 25 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 2 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 24 42 2 0 0 0 0 17 43 2 0 0 0 0 16 44 1 1 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 52 57 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 47 58 1 0 0 0 0 46 59 2 0 0 0 0 14 60 1 0 0 0 0 60 61 2 0 0 0 0 12 61 1 0 0 0 0 9 62 1 6 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 66 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 70 75 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 65 76 1 0 0 0 0 64 77 2 0 0 0 0 8 78 2 0 0 0 0 7 79 1 0 0 0 0 80 79 1 0 0 0 0 80 81 1 1 0 0 0 80 82 1 0 0 0 0 6 82 1 0 0 0 0 5 83 2 0 0 0 0 4 84 1 0 0 0 0 3 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 86 91 1 0 0 0 0 2 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 M END > 2,137 > CCc1nc2ccccc2cc1C(=O)N(C)[C@@H](CCn1cc(C[C@H](N(C)C(=O)c2cc3ccccc3nc2CC)C(=O)N2C[C@H](O)C[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCN)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCN > 1,312.59 > 1.10 > 16 > 6 > 9 > 29 $$$$ Mrv2206 07082205062D 94102 0 0 1 0 999 V2000 0.9372 -7.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 -6.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -6.8565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0736 -6.3045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -5.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -4.9455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 0.5944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6776 -0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4981 0.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7175 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4678 0.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 -0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0501 -0.5999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8786 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 -1.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2763 -1.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3201 -2.7659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5355 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3640 -3.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 -4.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 -5.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 -5.9516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 -2.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9332 -3.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7617 -4.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9771 -4.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8056 -5.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4186 -5.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2033 -5.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3748 -4.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -1.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -0.8267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 1.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 2.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 3.6091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3554 3.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6909 4.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5114 4.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9963 3.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6608 3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8403 3.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5047 2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -0.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -1.5731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -3.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 -4.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 -4.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 -5.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -6.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -7.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 -8.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -7.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 -8.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -9.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -9.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 -5.7946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 -5.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 -4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -4.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -5.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 6 0 0 0 4 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 23 22 1 0 0 0 0 23 18 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 25 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 2 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 24 42 2 0 0 0 0 17 43 2 0 0 0 0 16 44 1 1 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 51 56 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 47 57 1 0 0 0 0 46 58 2 0 0 0 0 14 59 1 0 0 0 0 59 60 2 0 0 0 0 12 60 1 0 0 0 0 9 61 1 6 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 68 73 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 64 74 1 0 0 0 0 63 75 2 0 0 0 0 8 76 2 0 0 0 0 7 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 6 80 1 0 0 0 0 5 81 2 0 0 0 0 4 82 1 0 0 0 0 3 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 84 89 1 0 0 0 0 2 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 M END > 2,138 > CN([C@@H](Cc1ccccc1)C(=O)NCCCN)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCn1cc(C[C@H](N(C)C(=O)c2cnc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCN)nn1)N(C)C(=O)c1cnc2ccccc2c1 > 1,224.48 > 1.73 > 14 > 4 > 9 > 27 $$$$ Mrv2206 07082205062D 94102 0 0 1 0 999 V2000 0.9372 -7.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 -6.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -6.8565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0736 -6.3045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -5.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -4.9455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 0.5944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6776 -0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4981 0.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7175 0.5562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3306 1.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 -0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0501 -0.5999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8786 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 -1.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2763 -1.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3201 -2.7659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5355 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3640 -3.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 -4.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 -5.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 -5.9516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 -2.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9332 -3.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7617 -4.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9771 -4.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8056 -5.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4186 -5.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2033 -5.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3748 -4.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -1.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -0.8267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 1.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 2.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 3.6091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3554 3.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6909 4.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5114 4.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9963 3.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6608 3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8403 3.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5047 2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -0.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -1.5731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -3.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 -4.4025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5551 -4.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 -5.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -6.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -7.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 -8.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -7.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 -8.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -9.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -9.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 -5.7946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 -5.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 -4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -4.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -5.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 6 0 0 0 4 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 23 22 1 0 0 0 0 23 18 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 25 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 2 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 24 42 2 0 0 0 0 17 43 2 0 0 0 0 16 44 1 1 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 51 56 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 47 57 1 0 0 0 0 46 58 2 0 0 0 0 14 59 1 0 0 0 0 59 60 2 0 0 0 0 12 60 1 0 0 0 0 9 61 1 6 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 68 73 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 64 74 1 0 0 0 0 63 75 2 0 0 0 0 8 76 2 0 0 0 0 7 77 1 0 0 0 0 78 77 1 0 0 0 0 78 79 1 1 0 0 0 78 80 1 0 0 0 0 6 80 1 0 0 0 0 5 81 2 0 0 0 0 4 82 1 0 0 0 0 3 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 84 89 1 0 0 0 0 2 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 M END > 2,139 > CN([C@@H](Cc1ccccc1)C(=O)NCCCN)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCn1cc(C[C@H](N(C)C(=O)c2cnc3ccccc3c2)C(=O)N2C[C@H](O)C[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCCCN)nn1)N(C)C(=O)c1cnc2ccccc2c1 > 1,256.48 > -0.56 > 16 > 6 > 9 > 27 $$$$ Mrv2206 07082205062D 147160 0 0 0 0 999 V2000 6.2113 -16.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5423 -16.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 -15.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3785 -15.2168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0475 -15.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8001 -15.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4691 -15.8444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3854 -16.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0544 -17.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9708 -17.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2217 -15.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8906 -15.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6432 -15.6513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7269 -14.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0579 -14.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1415 -13.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3122 -16.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0648 -15.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7338 -16.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6502 -17.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3192 -17.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2355 -18.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4864 -15.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1554 -16.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9080 -16.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9916 -15.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3226 -14.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4063 -13.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5770 -16.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3296 -16.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9986 -16.7134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7512 -16.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4201 -16.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2039 -16.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6910 -17.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5160 -17.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9308 -17.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7558 -17.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1705 -18.6878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9955 -18.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4103 -19.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2353 -19.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6501 -20.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4751 -20.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8898 -20.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7148 -20.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1251 -20.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5353 -19.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8408 -20.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4093 -19.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1296 -21.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7194 -22.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1342 -22.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9549 -23.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1290 -23.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8448 -24.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8474 -25.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5632 -25.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3158 -25.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8698 -25.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6948 -25.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1095 -26.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6993 -27.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1141 -27.9072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9391 -27.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3539 -28.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9436 -29.3335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3584 -30.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1186 -29.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7039 -28.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8743 -27.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4596 -26.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6520 -26.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1343 -25.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4185 -25.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4158 -24.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8010 -23.7136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8944 -22.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4796 -21.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6546 -21.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8296 -21.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6520 -20.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6572 -22.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4057 -17.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2082 -17.9357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4228 -17.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4934 -17.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5700 -15.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2286 -16.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3053 -14.6857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 -16.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4621 -14.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7931 -13.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0093 -14.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5223 -13.5048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 -13.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -12.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 -12.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0428 -12.0837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 -12.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -11.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 -11.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 -10.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 -10.6653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 -9.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -9.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9118 -10.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 -11.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -10.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -11.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9163 -9.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 -8.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 -7.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7416 -7.7291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 -6.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6315 -6.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 -5.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -5.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1025 -5.6152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6565 -5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4815 -5.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8963 -4.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4860 -3.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9008 -2.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7258 -2.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1406 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7304 -1.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1451 -0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9054 -1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4906 -2.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6611 -3.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2463 -4.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4388 -4.4570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9210 -5.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 -5.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 -6.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -7.0580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -8.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 -9.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 -9.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 -9.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 -10.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 -8.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 -12.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 -12.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7905 -13.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -16.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 64 70 1 0 0 0 0 63 71 2 0 0 0 0 60 72 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 58 73 1 0 0 0 0 57 74 1 0 0 0 0 74 75 2 0 0 0 0 55 76 2 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 53 77 1 0 0 0 0 52 78 1 0 0 0 0 78 79 2 0 0 0 0 45 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 80 83 1 0 0 0 0 40 84 2 0 0 0 0 35 85 1 0 0 0 0 85 86 2 0 0 0 0 33 86 1 0 0 0 0 29 87 2 0 0 0 0 23 88 2 0 0 0 0 17 89 2 0 0 0 0 11 90 2 0 0 0 0 5 91 2 0 0 0 0 4 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 107109 1 0 0 0 0 107110 1 0 0 0 0 106111 1 0 0 0 0 111112 2 0 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 117118 1 0 0 0 0 118119 2 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 2 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 127129 1 0 0 0 0 129130 1 0 0 0 0 124130 1 0 0 0 0 123131 2 0 0 0 0 120132 2 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 118133 1 0 0 0 0 117134 1 0 0 0 0 134135 2 0 0 0 0 115136 2 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 113137 1 0 0 0 0 112138 1 0 0 0 0 138139 2 0 0 0 0 105139 1 0 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 140142 1 0 0 0 0 140143 1 0 0 0 0 100144 2 0 0 0 0 95145 1 0 0 0 0 145146 2 0 0 0 0 93146 1 0 0 0 0 2147 2 0 0 0 0 M END > 2,140 > CCCN(CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(cc(cc2C(C)(C)C)-c2nc3cc(ccc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)C(C)(C)C)nn1)C(=O)CNCc1cn(CCCNC(=O)CCCOc2c(cc(cc2C(C)(C)C)-c2nc3cc(ccc3[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)C(C)(C)C)nn1 > 2,013.61 > 10.88 > 23 > 8 > 14 > 52 $$$$ Mrv2206 07082205062D 82 92 0 0 0 0 999 V2000 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -9.1474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -9.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -9.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -9.1474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9556 2.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7006 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8756 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6207 2.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8997 -4.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.4517 -3.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0392 -2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2322 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 34 40 1 0 0 0 0 40 41 2 0 0 0 0 31 41 1 0 0 0 0 29 42 2 0 0 0 0 28 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 52 56 1 0 0 0 0 51 57 1 0 0 0 0 57 58 2 0 0 0 0 48 58 1 0 0 0 0 46 59 2 0 0 0 0 45 60 2 0 0 0 0 27 60 1 0 0 0 0 25 61 2 0 0 0 0 23 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 21 64 1 0 0 0 0 19 65 2 0 0 0 0 17 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 73 77 1 0 0 0 0 72 78 1 0 0 0 0 78 79 2 0 0 0 0 69 79 1 0 0 0 0 67 80 2 0 0 0 0 66 81 1 0 0 0 0 81 82 2 0 0 0 0 15 82 1 0 0 0 0 M END > 2,141 > O=C(Nc1cccc(NC(=O)Nc2cc(ccc2C(=O)Nc2ccc(cc2)C2=NCCN2)C(=O)Nc2ccc(cc2)C2=NCCN2)c1)Nc1cc(ccc1C(=O)Nc1ccc(cc1)C1=NCCN1)C(=O)Nc1ccc(cc1)C1=NCCN1 > 1,095.20 > 5.01 > 14 > 12 > 11 > 16 $$$$ Mrv2206 07082205062D 16 17 0 0 1 0 999 V2000 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8974 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 -0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -0.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 6 0 0 0 6 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 2 1 0 0 0 0 15 16 1 1 0 0 0 M END > 2,142 > N[C@@H]1C[C@H](N)[C@@]2(CCC=CCO2)[C@H](O)[C@H]1O > 228.29 > -1.65 > 5 > 4 > 2 > 0 $$$$ Mrv2206 07082205062D 23 24 0 0 1 0 999 V2000 -2.1730 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8974 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 -0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -0.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 6 0 0 0 10 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 6 0 0 0 10 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 6 1 0 0 0 0 19 20 1 1 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 2,143 > CC(C)(CN[C@@H]1C[C@H](N)[C@@]2(CCC=CCO2)[C@H](O)[C@H]1O)CC=C > 324.46 > 0.99 > 5 > 4 > 2 > 5 $$$$ Mrv2206 07082205062D 25 26 0 0 1 0 999 V2000 1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8264 -4.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6147 -4.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 -5.4964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7388 -5.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5036 -6.2109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9683 -6.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6878 -6.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0831 -5.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 6 0 0 0 13 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 1 6 0 0 0 13 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 9 1 0 0 0 0 24 25 1 1 0 0 0 M END > 2,144 > NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@]2(CC[C@H](O)[C@H](O)CO2)[C@H](O)[C@H]1O > 363.41 > -5.12 > 9 > 8 > 2 > 4 $$$$ Mrv2206 07082205062D 27 28 0 0 1 0 999 V2000 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9698 -5.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7581 -5.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 -6.7339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8822 -6.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6470 -7.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1118 -8.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 -7.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2265 -7.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 6 0 0 0 15 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 6 0 0 0 15 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 11 1 0 0 0 0 26 27 1 1 0 0 0 M END > 2,145 > NCCCC[C@H](N)C(=O)N[C@@H]1C[C@H](N)[C@@]2(CC[C@H](O)[C@H](O)CO2)[C@H](O)[C@H]1O > 390.48 > -4.26 > 9 > 8 > 2 > 6 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 3.2789 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 M END > 2,149 > CN1CCN(CC1)c1cc(C)nc2nc(nn12)-c1ccc(Cl)cc1 > 342.83 > 3.52 > 5 > 0 > 4 > 2 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 -1.4674 0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -0.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 2.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 -0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 -1.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 -2.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 -2.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 -3.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6513 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9406 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 0.7392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2594 0.3093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -0.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -1.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 9 23 1 0 0 0 0 3 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 2,150 > COC1=C(C)C(=O)c2c(c(COC(N)=O)c3C4C(Cn23)N4C)C1=O > 331.33 > -0.31 > 5 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -2.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -3.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 -4.5568 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -4.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -4.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -5.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -5.9545 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 -5.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -6.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -6.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -7.3522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -8.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -7.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 -7.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -2.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -2.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 2,151 > Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O > 507.18 > -5.43 > 14 > 7 > 3 > 8 $$$$ Mrv2206 07082205062D 19 19 0 0 1 0 999 V2000 3.4000 2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 2.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1842 1.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 1.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 3.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4929 3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 2.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 4.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > 2,152 > C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O > 264.32 > 2.09 > 4 > 2 > 1 > 3 $$$$ Mrv2206 07082205062D 24 28 0 0 1 0 999 V2000 1.7669 -0.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 0.1001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5367 -0.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 2.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 1.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 2.0350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 2.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 2.2911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9466 2.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 1.5398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1391 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 0.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 -0.1761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7781 -0.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 6 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 17 19 1 0 0 0 0 19 12 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 23 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 1 0 0 0 M END > 2,154 > COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2C45CCN3C > 299.37 > 1.34 > 4 > 1 > 5 > 1 $$$$ Mrv2206 07082205062D 46 45 0 0 0 0 999 V2000 24.0355 15.5269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0355 14.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 13.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4645 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1789 14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8934 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6079 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6079 13.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3224 14.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0368 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7513 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4658 14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1802 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8947 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6092 14.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3237 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0381 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7526 14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4671 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1815 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8960 14.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.6105 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3249 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0394 14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.7539 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4684 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1828 14.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.8973 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6118 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3262 14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.0407 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7552 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4697 14.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.1841 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8986 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6131 14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.3275 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0420 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7565 14.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.4710 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1854 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8999 14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.6144 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3288 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0433 14.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > 2,155 > NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COCC(N)=O > 659.77 > -3.62 > 15 > 3 > 0 > 39 $$$$ Mrv2206 07082205062D 33 36 0 0 1 0 999 V2000 4.2348 -2.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -1.2055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5243 -1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 -0.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3847 -0.2135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9368 0.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 0.5711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5778 -0.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 3.5381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4691 4.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 4.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 3.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 2.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 1.9688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2339 1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 1.1842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8749 1.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -0.3850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9763 -0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 -1.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9924 -2.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1358 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8503 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5648 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8503 -2.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 11 1 0 0 0 0 18 19 1 1 0 0 0 20 18 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 2 24 1 0 0 0 0 24 5 1 0 0 0 0 24 25 1 1 0 0 0 2 26 1 1 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 M END > 2,161 > CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C > 386.66 > 7.11 > 1 > 1 > 4 > 5 $$$$ Mrv2206 07082205062D 46 50 0 0 1 0 999 V2000 -2.2628 -2.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -2.0624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5946 -2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -2.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 2.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 2.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -1.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 -0.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.5110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5375 -0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 -2.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9553 -2.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 -3.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -1.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 22 26 2 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 21 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 4 34 1 0 0 0 0 35 33 1 0 0 0 0 2 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 6 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 17 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 42 45 2 0 0 0 0 15 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > 2,162 > CCC1=C(C)\C2=C\c3[nH]c(\C=C4/NC([C@@H](CCC(O)=O)[C@@H]4C)\C(CC(O)=O)=c4/[nH]\c(=C/C1=N2)c(C)c4C(O)=O)c(C)c3C=C > 598.70 > -1.72 > 9 > 6 > 5 > 8 $$$$ Mrv2206 07082205062D 28 30 0 0 1 0 999 V2000 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 8 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 4 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 2 28 1 0 0 0 0 M END > 2,163 > C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(O)=O)c(O)c2C(=O)O1 > 403.82 > 4.61 > 5 > 3 > 3 > 5 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 3.1574 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 2.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 1.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 0.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 -0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 -0.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 -1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 -2.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -2.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.1887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 9 21 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 2,164 > COC(=O)C1C2CCC(CC1OC(=O)c1ccccc1)N2C > 303.36 > 2.28 > 3 > 0 > 3 > 5 $$$$ Mrv2206 07082205062D 17 17 0 0 0 0 999 V2000 2.0329 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.7605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 2,168 > CCN(CC)CC(=O)Nc1c(C)cccc1C > 234.34 > 2.84 > 2 > 1 > 1 > 5 $$$$ Mrv2206 07082205062D 32 36 0 0 1 0 999 V2000 3.2789 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8500 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5645 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7079 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9947 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7092 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7092 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9947 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 14 10 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 17 30 1 0 0 0 0 30 31 1 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > 2,169 > CN1CC2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)CN3C)c3cccc1c23 > 405.54 > 3.66 > 3 > 1 > 5 > 5 $$$$ Mrv2206 07082205062D 18 19 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 M END > 2,170 > CN(Cc1cc(Br)cc(Br)c1C)C1CCCCC1 > 375.15 > 5.76 > 1 > 0 > 2 > 3 $$$$ Mrv2206 07082205062D 34 37 0 0 1 0 999 V2000 0.0172 -0.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -0.1993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2869 -0.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 0.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 0.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 1.2210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4764 1.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 1.0872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7880 1.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 2.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 3.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 3.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.2808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2428 1.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 0.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 0.5072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7784 0.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 0.5893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8217 0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -0.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 1.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 0.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7444 1.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 7 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 4 1 0 0 0 0 11 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 23 18 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 6 0 0 0 25 17 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 27 1 1 0 0 0 9 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > 2,171 > [H][C@@]12OC3C=C(C)[C@H](C[C@]3(COC(C)=O)C([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C > 452.50 > 0.53 > 6 > 1 > 4 > 9 $$$$ Mrv2206 07082205062D 26 29 0 0 1 0 999 V2000 2.9540 -0.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -1.4834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2396 -1.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -0.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 -0.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 -0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 -1.4834 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3830 -2.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 -0.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8119 0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8119 0.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -2.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -3.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -3.9584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -3.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -3.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -3.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -2.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -2.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 -2.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -2.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 15 26 1 0 0 0 0 19 26 1 0 0 0 0 M CHG 1 9 1 M END > 2,177 > [H][N+]12CCC(CC1[C@H](O)c1ccnc3ccc(OC)cc13)C(C2)C=C > 325.43 > 2.51 > 3 > 2 > 4 > 4 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 2.1344 -0.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 -0.0001 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1787 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 0.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 -0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 1.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0372 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 -1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -1.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -2.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -2.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M CHG 1 2 1 M END > 2,181 > COC(=O)C1C2CCC(CC1OC(=O)c1ccccc1)[NH+]2C > 304.37 > 2.28 > 2 > 1 > 3 > 5 $$$$ Mrv2206 07082205062D 60 66 0 0 1 0 999 V2000 3.7332 -0.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -1.2171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8737 -1.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 -1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 -0.8046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3354 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 1.9555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2481 1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 3.2610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8293 2.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9894 4.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 4.5664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 5.3868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3243 5.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9917 5.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 6.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 6.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 6.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 5.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 4.4170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4317 3.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 2.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 1.3213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3478 1.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 0.5008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2615 0.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 -0.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 -1.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 -2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 -1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8336 -1.2171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4211 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8336 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 -0.5027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6586 -1.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 0.2118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3086 0.2118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1336 0.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7211 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5461 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5461 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5461 1.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3711 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7836 1.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7836 0.2118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7211 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3086 -1.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 -1.2171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0711 -1.9316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 14 13 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 26 16 1 0 0 0 0 26 27 1 1 0 0 0 10 28 1 0 0 0 0 28 29 2 0 0 0 0 30 28 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 8 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 1 0 0 0 2 35 1 0 0 0 0 2 36 1 1 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 45 44 1 0 0 0 0 45 46 1 1 0 0 0 40 46 1 0 0 0 0 45 47 1 0 0 0 0 48 47 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 48 57 1 0 0 0 0 57 58 1 0 0 0 0 59 58 1 0 0 0 0 45 59 1 0 0 0 0 59 60 1 1 0 0 0 M END > 2,185 > C[C@@H](C[C@H](O)C1CC2CC[C@@]3(CC[C@@H](O3)\C=C(/C)C[C@@H]3CC(C)=C[C@@]4(O[C@H](CC(C)(O)C(O)=O)CC[C@H]4O)O3)O[C@H]2[C@H](O)C1=C)C1O[C@@]2(CCCCO2)CC[C@H]1C > 803.04 > 5.67 > 12 > 5 > 7 > 10 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 10 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M CHG 1 23 1 M END > 2,191 > CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccccc1 > 329.47 > 1.29 > 1 > 0 > 3 > 3 $$$$ Mrv2206 07082205062D 28 30 0 0 0 0 999 V2000 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M CHG 1 26 1 M END > 2,192 > CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C > 372.54 > 1.40 > 2 > 0 > 3 > 4 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 8 26 2 0 0 0 0 4 26 1 0 0 0 0 M CHG 1 23 1 M END > 2,193 > CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3oc2c1)=[N+](C)C > 343.45 > 0.49 > 2 > 0 > 4 > 2 $$$$ Mrv2206 07082205062D 22 26 0 0 0 0 999 V2000 5.3064 -2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4882 -2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 -1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 -1.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 -1.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -1.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -2.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 -1.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 -0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3791 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 -0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 1.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 14 17 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 6 18 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 2,195 > COc1ccc2CC3C4C=CC(O)C5Oc1c2C45CCN3C > 299.37 > 1.34 > 4 > 1 > 5 > 1 $$$$ Mrv2206 07082205062D 10 9 0 0 1 0 999 V2000 1.0461 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 2,216 > NCCCC[C@H](N)C(O)=O > 146.19 > -3.21 > 4 > 3 > 0 > 5 $$$$ Mrv2206 07082205062D 5 4 0 0 0 0 999 V2000 0.8250 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > 2,217 > NCC(O)=O > 75.07 > -3.41 > 3 > 2 > 0 > 1 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5695 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 M END > 2,231 > NCCOc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12 > 317.30 > -0.94 > 6 > 2 > 3 > 4 $$$$ Mrv2206 07082205062D 34 37 0 0 0 0 999 V2000 2.2580 -2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 -2.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 -0.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1413 -1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 -2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 -1.4499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -3.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -3.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -3.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -4.2178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -2.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 2 26 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M END > 2,232 > CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C > 408.58 > 2.48 > 5 > 4 > 4 > 4 $$$$ Mrv2206 07082205062D 32 35 0 0 0 0 999 V2000 3.1508 0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4347 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9411 2.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 1.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 -0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -1.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 17 31 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > 2,233 > CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C > 392.58 > 3.71 > 4 > 3 > 4 > 4 $$$$ Mrv2206 07082205062D 43 46 0 0 0 0 999 V2000 1.4289 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -3.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -6.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -7.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -7.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -8.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -6.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -7.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -8.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -9.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -8.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -9.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -8.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -6.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 31 40 1 0 0 0 0 40 41 1 0 0 0 0 19 42 1 0 0 0 0 14 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > 2,234 > NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O > 614.65 > -8.42 > 19 > 13 > 4 > 9 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 3.4990 0.2854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 1.4124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -0.0165 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 5 14 1 0 0 0 0 M END > 2,239 > FC(F)(F)c1nc2[nH]cnc2c(=O)[nH]1 > 204.11 > 0.26 > 3 > 2 > 2 > 1 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 13 1 0 0 0 0 M END > 2,240 > CONc1nc2[nH]cnc2c(=O)[nH]1 > 181.16 > -0.71 > 5 > 3 > 2 > 2 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 4 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 M END > 2,241 > O=c1[nH]c(NOCc2ccccc2)nc2[nH]cnc12 > 257.25 > 1.02 > 5 > 3 > 3 > 4 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 5 14 1 0 0 0 0 M END > 2,242 > CC(=O)Nc1nc2[nH]cnc2c(=O)[nH]1 > 193.17 > -1.21 > 4 > 3 > 2 > 1 $$$$ Mrv2206 07082205062D 15 16 0 0 0 0 999 V2000 3.4990 1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 M END > 2,243 > CNNc1nc2[nH]cnc2c(=O)[nH]1 > 180.17 > -1.15 > 5 > 4 > 2 > 2 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 3.4990 1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 5 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 M END > 2,244 > O=c1[nH]c(NNc2ccccc2)nc2[nH]cnc12 > 242.24 > 1.02 > 5 > 4 > 3 > 3 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 2,245 > Nc1nc2[nH]cnc2\c(=N\O)[nH]1 > 166.14 > -1.03 > 6 > 4 > 2 > 0 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 3.9934 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 M END > 2,246 > CO\N=c1/[nH]c(N)nc2[nH]cnc12 > 180.17 > -0.65 > 6 > 3 > 2 > 1 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 M END > 2,247 > Nc1nc2[nH]cnc2\c(=N\OCc2ccccc2)[nH]1 > 256.27 > 1.08 > 6 > 3 > 3 > 3 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 M END > 2,248 > Nc1nc2[nH]cnc2\c(=N\Oc2ccccc2)[nH]1 > 242.24 > 1.01 > 6 > 3 > 3 > 2 $$$$ Mrv2206 07082205062D 15 16 0 0 0 0 999 V2000 4.4059 1.7605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 2.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7079 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 3.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 M CHG 1 2 1 M END > 2,249 > Nc1nc2[nH]cnc2\c(=N\[NH3+])[nH]1 > 166.17 > -1.32 > 5 > 4 > 2 > 0 $$$$ Mrv2206 07082205062D 13 14 0 0 0 0 999 V2000 2.5645 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9934 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 M CHG 1 2 1 M END > 2,250 > C\[N+](N)=c1\[nH]c(N)nc2[nH]cnc12 > 180.19 > -4.51 > 5 > 4 > 2 > 0 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 3.5854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 M END > 2,251 > Nc1nc2[nH]cnc2\c(=N\NCc2ccccc2)[nH]1 > 255.28 > 0.63 > 6 > 4 > 3 > 3 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 3.5854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 M END > 2,252 > Nc1nc2[nH]cnc2\c(=N\Nc2ccccc2)[nH]1 > 241.26 > 1.08 > 6 > 4 > 3 > 2 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 6.1368 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 M END > 2,253 > COc1ccc(cc1)\N=c1/[nH]c(N)nc2[nH]cnc12 > 256.27 > 0.87 > 6 > 3 > 3 > 2 $$$$ Mrv2206 07082205062D 23 26 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 4.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 5.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 M END > 2,254 > Nc1nc2[nH]cnc2\c(=N\c2ccc(cc2)N2CCOCC2)[nH]1 > 311.35 > 0.92 > 7 > 3 > 4 > 2 $$$$ Mrv2206 07082205062D 10 10 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 10 1 0 0 0 0 M END > 2,255 > Nc1nc(N)c(N)c(N)n1 > 140.15 > -1.40 > 6 > 4 > 1 > 0 $$$$ Mrv2206 07082205062D 9 9 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 2,256 > Nc1cc(N)nc(N)n1 > 125.14 > -0.57 > 5 > 3 > 1 > 0 $$$$ Mrv2206 07082205062D 8 8 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > 2,257 > Nc1ccnc(N)n1 > 110.12 > -0.33 > 4 > 2 > 1 > 0 $$$$ Mrv2206 07082205062D 9 9 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > 2,258 > Nc1nc(N)nc(N)n1 > 126.12 > -0.59 > 6 > 3 > 1 > 0 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 2,259 > Nc1nc(N)c2nc[nH]c2n1 > 150.15 > -0.68 > 5 > 3 > 2 > 0 $$$$ Mrv2206 07082205062D 10 11 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 M END > 2,260 > Nc1ncnc2[nH]cnc12 > 135.13 > -0.53 > 4 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 10 11 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 M END > 2,261 > Nc1ncc2nc[nH]c2n1 > 135.13 > -0.45 > 4 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 10 11 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 M END > 2,262 > O=c1[nH]cnc2[nH]cnc12 > 136.11 > -0.92 > 3 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -2.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 9 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 2 19 1 0 0 0 0 M END > 2,263 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC(O)C(CO)O1 > 267.25 > -1.81 > 7 > 4 > 3 > 2 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 M END > 2,274 > Nc1nc2[nH]cnc2c(=O)[nH]1 > 151.13 > -1.15 > 4 > 3 > 2 > 0 $$$$ Mrv2206 07082205062D 10 9 0 0 0 0 999 V2000 1.0461 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 2,284 > NCCCCC(N)C(O)=O > 146.19 > -3.21 > 4 > 3 > 0 > 5 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -0.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 0.3398 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 0.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4888 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -2.3782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -3.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 -3.4401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -3.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 1 13 1 M END > 2,286 > Cc1c(CCOP(O)(O)=O)sc[n+]1Cc1cnc(C)nc1N > 345.33 > -5.89 > 6 > 3 > 2 > 6 $$$$ Mrv2206 07082205062D 46 52 0 0 0 0 999 V2000 3.7060 13.3407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 13.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 12.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 12.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 13.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 12.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 12.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 11.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 10.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 10.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 9.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 9.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 9.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 8.3744 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 8.8823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 7.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 7.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 6.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 6.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 6.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 7.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 8.2076 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 7.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 8.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 9.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 9.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 10.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 10.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 5.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 5.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 6.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 6.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 4.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 4.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 3.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 2.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 13.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 14.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 13.9220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 36 42 1 0 0 0 0 42 43 2 0 0 0 0 5 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 2 46 1 0 0 0 0 M END > 2,290 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC2COP(O)(=O)OC3C(COP(O)(=O)OC2C1O)OC(C3O)n1cnc2c1nc(N)[nH]c2=O > 690.42 > -3.99 > 16 > 8 > 7 > 2 $$$$ Mrv2206 07082205062D 46 52 0 0 0 0 999 V2000 3.7060 13.3407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 13.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 12.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 12.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 13.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 12.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 12.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 11.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 10.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 10.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 9.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 9.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 9.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 8.3744 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 8.8823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 7.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 7.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 6.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 6.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 6.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 7.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 8.2076 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 7.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 8.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 9.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 9.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 10.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 10.2951 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 5.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 5.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 6.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 6.2869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 4.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 4.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 3.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 2.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 13.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 14.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 13.9220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 36 42 1 0 0 0 0 42 43 2 0 0 0 0 5 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 2 46 1 0 0 0 0 M END > 2,291 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC2COP(O)(=O)OC3C(COP(O)(=O)OC2C1F)OC(C3F)n1cnc2c1nc(N)[nH]c2=O > 694.40 > -2.40 > 14 > 6 > 7 > 2 $$$$ Mrv2206 07082205062D 45 51 0 0 0 0 999 V2000 3.7060 13.3407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 13.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 12.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 12.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 13.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 12.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 12.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 11.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 10.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 10.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 9.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 9.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 9.1590 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 9.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 9.1302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 8.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 7.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 6.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 6.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 5.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 5.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 5.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 6.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 6.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 7.4230 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 6.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 7.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 8.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 9.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 9.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 10.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 4.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 4.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 3.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 2.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 13.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 14.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 13.9220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 9 31 1 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 35 41 1 0 0 0 0 41 42 2 0 0 0 0 5 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 2 45 1 0 0 0 0 M END > 2,302 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC2OP(O)(=O)OCC3OC(C(O)C3OP(O)(=O)OCC2O1)n1cnc2c1nc(N)[nH]c2=O > 674.42 > -3.19 > 15 > 7 > 7 > 2 $$$$ Mrv2206 07082205062D 46 52 0 0 0 0 999 V2000 3.7060 13.3407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 13.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 12.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 12.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 13.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 12.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 12.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 11.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 10.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 10.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 9.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 9.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 9.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 8.3744 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 8.8823 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 7.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 7.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 6.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 6.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 6.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 7.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 8.2076 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 7.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 8.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 9.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 9.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 10.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 10.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 5.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 5.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 6.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 6.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 4.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 4.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 3.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 2.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 13.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 14.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 13.9220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 36 42 1 0 0 0 0 42 43 2 0 0 0 0 5 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 2 46 1 0 0 0 0 M END > 2,303 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC2COP(S)(=O)OC3C(COP(O)(=O)OC2C1O)OC(C3O)n1cnc2c1nc(N)[nH]c2=O > 706.48 > -3.17 > 15 > 8 > 7 > 2 $$$$ Mrv2206 07082205062D 45 51 0 0 0 0 999 V2000 1.0952 14.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 13.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 13.9220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 13.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 12.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 12.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 13.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 12.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 12.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 11.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 10.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 10.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 9.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 9.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 9.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 8.3744 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 8.8823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 7.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 7.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 6.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 6.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 6.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 7.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 8.2076 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 7.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 8.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 9.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 9.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 10.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 10.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 5.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 5.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 6.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 6.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 4.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 4.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 3.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 2.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 11 29 1 0 0 0 0 29 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 20 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 35 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 38 44 1 0 0 0 0 44 45 2 0 0 0 0 M END > 2,304 > NC1NC=Nc2c1ncn2C1OC2COP(O)(=O)OC3C(COP(O)(=O)OC2C1O)OC(C3O)n1cnc2c1nc(N)[nH]c2=O > 676.43 > -4.79 > 16 > 8 > 7 > 2 $$$$ Mrv2206 07082205062D 60 66 0 0 0 0 999 V2000 2.0511 -1.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 -0.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 -0.5084 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -1.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -1.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -1.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 -0.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 0.6978 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 0.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 1.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 1.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 2.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 2.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 1.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 0.8646 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 1.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 3.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 2.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 2.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 2.0708 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -3.8443 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9712 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2732 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8607 3.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9877 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 4.2373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 4.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 5.5722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 5.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 4.0798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0193 4.0798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 5.3173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 5.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 6.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -2.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 -3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -4.0099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -2.5174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -2.5174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -3.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 9 27 1 0 0 0 0 12 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 19 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 29 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 42 48 1 0 0 0 0 48 49 2 0 0 0 0 10 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 50 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 53 59 1 0 0 0 0 59 60 2 0 0 0 0 M END > 2,305 > CC(C)(C)[Si](C)(C)OC1C2OP(O)(=O)OCC3OC(C(O[Si](C)(C)C(C)(C)C)C3OP(O)(=O)OCC2OC1n1cnc2c1nc(N)[nH]c2=O)n1cnc2c1nc(N)[nH]c2=O > 918.94 > 0.66 > 16 > 6 > 7 > 8 $$$$ Mrv2206 07082205062D 53 58 0 0 0 0 999 V2000 -3.4052 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 -0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -0.2963 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 5.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 8.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 8.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 8.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 7.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 6.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 7.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 6.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 7.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 8.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 9.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 3.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 33 34 2 0 0 0 0 10 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 35 41 1 0 0 0 0 41 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 43 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 46 52 1 0 0 0 0 52 53 2 0 0 0 0 M END > 2,311 > CC(C)(C)[Si](C)(C)OC1C(OP(S)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CP(O)(O)=O)OC1n1cnc2c1nc(N)[nH]c2=O > 822.76 > -2.70 > 17 > 9 > 6 > 12 $$$$ Mrv2206 07082205062D 44 49 0 0 0 0 999 V2000 -1.7643 -0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 5.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 8.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 8.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 8.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 7.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 6.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 7.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 6.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 7.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 8.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 9.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 3 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 34 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 37 43 1 0 0 0 0 43 44 2 0 0 0 0 M END > 2,312 > COC1C(OP(S)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CO)OC1n1cnc2c1nc(N)[nH]c2=O > 658.54 > -3.41 > 15 > 8 > 6 > 9 $$$$ Mrv2206 07082205062D 47 52 0 0 0 0 999 V2000 -1.7643 -0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 5.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 8.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 8.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 8.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 7.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 6.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 7.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 6.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 7.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 8.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 9.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 3.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 3 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 40 46 1 0 0 0 0 46 47 2 0 0 0 0 M END > 2,313 > COC1C(OP(S)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CP(O)(O)=O)OC1n1cnc2c1nc(N)[nH]c2=O > 722.52 > -4.39 > 17 > 9 > 6 > 10 $$$$ Mrv2206 07082205062D 46 51 0 0 0 0 999 V2000 1.4465 5.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 6.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 6.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 7.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 7.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 8.3174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 7.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 3.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 5.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 7.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 8.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 7.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 32 38 1 0 0 0 0 38 39 2 0 0 0 0 11 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 0 0 0 0 5 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 2 46 1 0 0 0 0 M END > 2,314 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(O)(=O)OC2C(CP(O)(O)=O)OC(C2O)n2cnc3c2nc(N)[nH]c3=O)C(O)C1O > 692.43 > -5.85 > 18 > 10 > 6 > 9 $$$$ Mrv2206 07082205062D 43 48 0 0 0 0 999 V2000 -1.8505 0.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 5.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 8.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 8.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 8.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 7.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 6.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 7.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 6.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 7.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 8.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 9.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 36 42 1 0 0 0 0 42 43 2 0 0 0 0 M END > 2,316 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC(OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CO)O1 > 612.45 > -3.92 > 15 > 8 > 6 > 8 $$$$ Mrv2206 07082205062D 46 51 0 0 0 0 999 V2000 -1.8505 0.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 5.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 8.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 8.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 8.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 7.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 6.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 7.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 6.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 7.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 8.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 9.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 3.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 2 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 39 45 1 0 0 0 0 45 46 2 0 0 0 0 M END > 2,317 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC(OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CP(O)(O)=O)O1 > 676.43 > -5.20 > 17 > 9 > 6 > 9 $$$$ Mrv2206 07082205062D 42 47 0 0 0 0 999 V2000 -1.8505 0.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 3.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 4.2713 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 4.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 4.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 5.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 5.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 5.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 4.8683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 6.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 6.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 6.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 6.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 6.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 7.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 7.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 6.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 5.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 5.1310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 4.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 3.8935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 5.1310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 5.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 6.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 35 41 1 0 0 0 0 41 42 2 0 0 0 0 M END > 2,318 > CC1OC(CC1OP(O)(=O)OCC1OC(CC1O)n1cnc2c1nc(N)[nH]c2=O)n1cnc2c1nc(N)[nH]c2=O > 580.46 > -2.06 > 13 > 6 > 6 > 7 $$$$ Mrv2206 07082205062D 46 51 0 0 0 0 999 V2000 -1.8505 0.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 3.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 4.2713 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 4.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 4.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 5.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 5.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 5.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 4.8683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 6.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 6.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 6.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 6.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 6.3267 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 5.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 6.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 5.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 6.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 7.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 7.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 6.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 5.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 5.1310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 4.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 3.8935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 5.1310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 5.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 6.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 26 32 1 0 0 0 0 32 33 2 0 0 0 0 5 34 1 0 0 0 0 34 35 1 0 0 0 0 2 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 39 45 1 0 0 0 0 45 46 2 0 0 0 0 M END > 2,319 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC(O)C(COP(O)(=O)OC2CC(OC2CP(O)(O)=O)n2cnc3c2nc(N)[nH]c3=O)O1 > 660.43 > -4.43 > 16 > 8 > 6 > 9 $$$$ Mrv2206 07082205062D 50 55 0 0 0 0 999 V2000 -3.4052 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 -0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -0.2963 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 5.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 8.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 8.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 8.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 7.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 6.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 7.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 6.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 7.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 8.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 9.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 33 34 2 0 0 0 0 10 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 9 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 40 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 43 49 1 0 0 0 0 49 50 2 0 0 0 0 M END > 2,320 > CC(C)(C)[Si](C)(C)OC1C(OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CO)OC1n1cnc2c1nc(N)[nH]c2=O > 742.72 > -3.02 > 16 > 8 > 6 > 11 $$$$ Mrv2206 07082205062D 53 58 0 0 0 0 999 V2000 -3.4052 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 -0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -0.2963 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 5.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 8.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 8.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 8.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 7.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 6.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 7.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 6.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 7.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 8.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 9.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 3.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 33 34 2 0 0 0 0 10 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 35 41 1 0 0 0 0 41 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 43 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 46 52 1 0 0 0 0 52 53 2 0 0 0 0 M END > 2,321 > CC(C)(C)[Si](C)(C)OC1C(OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CP(O)(O)=O)OC1n1cnc2c1nc(N)[nH]c2=O > 806.70 > -3.83 > 18 > 9 > 6 > 12 $$$$ Mrv2206 07082205062D 44 49 0 0 0 0 999 V2000 -1.7643 -0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 5.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 8.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 8.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 8.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 7.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 6.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 7.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 6.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 7.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 8.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 9.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 3 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 34 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 37 43 1 0 0 0 0 43 44 2 0 0 0 0 M END > 2,322 > COC1C(OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CO)OC1n1cnc2c1nc(N)[nH]c2=O > 642.48 > -4.17 > 16 > 8 > 6 > 9 $$$$ Mrv2206 07082205062D 47 52 0 0 0 0 999 V2000 -1.7643 -0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 5.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 8.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 8.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 8.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 7.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 6.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 7.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 6.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 7.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 8.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 9.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 3.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 3 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 40 46 1 0 0 0 0 46 47 2 0 0 0 0 M END > 2,323 > COC1C(OP(O)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CP(O)(O)=O)OC1n1cnc2c1nc(N)[nH]c2=O > 706.46 > -5.40 > 18 > 9 > 6 > 10 $$$$ Mrv2206 07082205062D 43 48 0 0 0 0 999 V2000 1.4465 5.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 6.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 6.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 7.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 7.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 8.3174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 7.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 5.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 7.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 8.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 7.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 35 36 2 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 9 39 1 0 0 0 0 39 40 1 0 0 0 0 5 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 2 43 1 0 0 0 0 M END > 2,324 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(S)(=O)OC2C(CO)OC(C2O)n2cnc3c2nc(N)[nH]c3=O)C(O)C1O > 644.51 > -3.96 > 15 > 9 > 6 > 8 $$$$ Mrv2206 07082205062D 46 51 0 0 0 0 999 V2000 1.4465 5.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 6.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 6.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 7.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 7.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 8.3174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 7.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 3.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 5.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 7.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 8.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 7.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 32 38 1 0 0 0 0 38 39 2 0 0 0 0 11 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 0 0 0 0 5 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 2 46 1 0 0 0 0 M END > 2,325 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(COP(S)(=O)OC2C(CP(O)(O)=O)OC(C2O)n2cnc3c2nc(N)[nH]c3=O)C(O)C1O > 708.49 > -5.01 > 17 > 10 > 6 > 9 $$$$ Mrv2206 07082205062D 43 48 0 0 0 0 999 V2000 -1.8505 0.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 5.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 8.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 8.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 8.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 7.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 6.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 7.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 6.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 7.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 8.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 9.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 36 42 1 0 0 0 0 42 43 2 0 0 0 0 M END > 2,326 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC(OP(S)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CO)O1 > 628.51 > -3.16 > 14 > 8 > 6 > 8 $$$$ Mrv2206 07082205062D 46 51 0 0 0 0 999 V2000 -1.8505 0.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 5.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 8.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 8.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 8.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 7.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 6.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 7.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 6.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 7.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 8.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 9.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 3.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 2 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 39 45 1 0 0 0 0 45 46 2 0 0 0 0 M END > 2,327 > Nc1nc2n(cnc2c(=O)[nH]1)C1CC(OP(S)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CP(O)(O)=O)O1 > 692.49 > -4.19 > 16 > 9 > 6 > 9 $$$$ Mrv2206 07082205062D 50 55 0 0 0 0 999 V2000 -3.4052 -0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 -0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -0.2963 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 3.1395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 3.2257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 3.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 4.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 5.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 5.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 7.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 8.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 8.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 8.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 7.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 6.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 7.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 6.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 7.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 8.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 9.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 3.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 33 34 2 0 0 0 0 10 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 9 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 40 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 43 49 1 0 0 0 0 49 50 2 0 0 0 0 M END > 2,328 > CC(C)(C)[Si](C)(C)OC1C(OP(S)(=O)OCC2OC(C(O)C2O)n2cnc3c2nc(N)[nH]c3=O)C(CO)OC1n1cnc2c1nc(N)[nH]c2=O > 758.78 > -1.97 > 15 > 8 > 6 > 11 $$$$ Mrv2206 07082205062D 44 50 0 0 0 0 999 V2000 0.2097 -1.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -1.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -1.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 -0.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 0.6978 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 0.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 1.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 1.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 2.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 2.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 1.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 0.8646 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 1.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 3.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 2.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 2.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 4.2373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 4.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 5.5722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 5.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 4.0798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 5.3173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 5.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 6.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -2.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 -3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -4.0099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -2.5174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -3.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 5 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 35 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 43 44 2 0 0 0 0 M END > 2,334 > OC1C(OC2COP(O)(=O)OC3C(COP(O)(=O)OC12)OC(C3O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O > 660.39 > -3.78 > 14 > 6 > 7 > 2 $$$$ Mrv2206 07082205062D 10 9 0 0 1 0 999 V2000 4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 2,363 > N[C@@H](CCC(N)=O)C(O)=O > 146.15 > -4.00 > 4 > 3 > 0 > 4 $$$$ Mrv2206 07082205062D 34 36 0 0 1 0 999 V2000 -9.2881 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0026 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 24 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 25 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M END > 2,365 > Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1 > 445.44 > -2.02 > 11 > 8 > 3 > 9 $$$$ Mrv2206 07082205062D 13 13 0 0 0 0 999 V2000 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 2,368 > NC(Cc1ccc(O)cc1)C(O)=O > 181.19 > -1.49 > 4 > 3 > 1 > 3 $$$$ Mrv2206 07082205062D 15 16 0 0 0 0 999 V2000 2.2428 -2.5916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 7 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 2,371 > NC(Cc1c[nH]c2ccccc12)C(O)=O > 204.23 > -1.09 > 3 > 3 > 2 > 3 $$$$ Mrv2206 07082205062D 14 14 0 0 0 0 999 V2000 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 2,374 > NC(Cc1ccc(O)c(O)c1)C(O)=O > 197.19 > -1.79 > 5 > 4 > 1 > 3 $$$$ Mrv2206 07082205062D 12 12 0 0 0 0 999 V2000 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 2,380 > NC(Cc1ccccc1)C(O)=O > 165.19 > -1.18 > 3 > 2 > 1 > 3 $$$$ Mrv2206 07082205062D 11 11 0 0 0 0 999 V2000 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 M END > 2,383 > NCCc1ccc(O)c(O)c1 > 153.18 > 0.19 > 3 > 3 > 1 > 2 $$$$ Mrv2206 07082205062D 10 10 0 0 0 0 999 V2000 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 M END > 2,386 > NCCc1ccc(O)cc1 > 137.18 > 0.60 > 2 > 2 > 1 > 2 $$$$ Mrv2206 07082205062D 17 17 0 0 0 0 999 V2000 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > 2,387 > NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O > 261.17 > -1.13 > 6 > 4 > 1 > 5 $$$$ Mrv2206 07082205062D 18 17 0 0 0 0 999 V2000 2.9980 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 3.3809 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1099 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 4.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4599 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M CHG 1 15 1 M END > 2,388 > NC(=O)NCCCC([NH3+])C(O)=O > 176.19 > -3.93 > 3 > 4 > 0 > 5 $$$$ Mrv2206 07082205062D 20 19 0 0 0 0 999 V2000 2.9980 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 3.3809 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1099 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 4.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4599 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.3184 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9980 0.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 0.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 4 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M CHG 2 14 1 18 1 M END > 2,389 > NC(=[NH2+])NCCCC([NH3+])C(O)=O > 176.22 > -3.16 > 4 > 5 > 0 > 5 $$$$ Mrv2206 07082205062D 54 60 0 0 0 0 999 V2000 11.6309 -4.5888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9809 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9809 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -1.7309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 -1.7309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6934 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1059 -0.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1059 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9309 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3434 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9309 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3434 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9309 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3434 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1684 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5809 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5809 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4059 -3.1599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1684 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5809 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6934 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1059 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 17 28 1 0 0 0 0 26 29 2 0 0 0 0 18 29 1 0 0 0 0 22 29 1 0 0 0 0 19 30 2 0 0 0 0 15 30 1 0 0 0 0 6 31 1 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 42 51 1 0 0 0 0 51 52 1 0 0 0 0 40 53 1 0 0 0 0 34 53 1 0 0 0 0 53 54 1 0 0 0 0 M END > 2,393 > NC1CC(O)C(CNC(=O)CCCCc2cc3ccc4cccc5ccc(c2)c3c45)OC1OC1C(N)CC(N)C(OC2OC(CO)C(O)C(N)C2O)C1O > 751.88 > -1.18 > 14 > 10 > 7 > 12 $$$$ Mrv2206 07082205062D 51 53 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 3.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 3.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 4.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 0.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -1.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 11 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 24 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 3 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 M END > 2,395 > CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O > 733.94 > 2.60 > 13 > 5 > 3 > 7 $$$$ Mrv2206 07082205062D 65 71 0 0 0 0 999 V2000 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 44 53 1 0 0 0 0 53 54 1 0 0 0 0 42 55 1 0 0 0 0 36 55 1 0 0 0 0 55 56 1 0 0 0 0 34 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 32 60 1 0 0 0 0 60 61 1 0 0 0 0 14 62 2 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 10 65 2 0 0 0 0 6 65 1 0 0 0 0 M CHG 1 62 1 M END > 2,406 > CCN(CC)c1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCC3OC(OC4C(N)CC(N)C(OC5OC(CO)C(O)C(N)C5O)C4O)C(N)CC3O)c3ccc(cc3oc2c1)=[N+](C)C > 909.03 > -5.83 > 18 > 11 > 7 > 12 $$$$ Mrv2206 07082205062D 33 35 0 0 0 0 999 V2000 -2.1434 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 2,430 > NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O > 467.52 > -6.48 > 14 > 10 > 3 > 6 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 M END > 2,444 > O=c1[nH]c2[nH]cnc2c(=O)[nH]1 > 152.11 > -0.25 > 3 > 3 > 2 > 0 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 M END > 2,446 > O=c1[nH]cnc2[nH]cnc12 > 136.11 > -0.92 > 3 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 2,447 > Nc1ncnc2[nH]cnc12 > 135.13 > -0.53 > 4 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 2,448 > Cn1c(=O)[nH]c2[nH]cnc2c1=O > 166.14 > -0.02 > 3 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 2,449 > Cn1c2[nH]cnc2c(=O)[nH]c1=O > 166.14 > -1.03 > 3 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 12 13 0 0 0 0 999 V2000 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 12 1 0 0 0 0 M END > 2,450 > Cn1cnc2[nH]c(=O)[nH]c(=O)c12 > 166.14 > 0.02 > 3 > 2 > 2 > 0 $$$$ Mrv2206 07082205062D 20 22 0 0 0 0 999 V2000 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -2.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 2 20 1 0 0 0 0 M END > 2,451 > Nc1nc2n(cnc2c(=O)[nH]1)C1OC(CO)C(O)C1O > 283.24 > -2.71 > 8 > 5 > 3 > 2 $$$$ Mrv2206 07082205062D 12 12 0 0 0 0 999 V2000 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 2 0 0 0 0 3 12 1 0 0 0 0 M END > 2,454 > COc1cc(CCN)ccc1O > 167.21 > 0.68 > 3 > 2 > 1 > 3 $$$$ Mrv2206 07082205062D 33 35 0 0 0 0 999 V2000 -3.5724 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 9 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 2,486 > NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1 > 451.52 > -5.33 > 13 > 9 > 3 > 6 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 23 27 2 0 0 0 0 6 28 1 0 0 0 0 21 28 1 0 0 0 0 28 29 2 0 0 0 0 2 29 1 0 0 0 0 M END > 2,516 > CC(CCn1c2cc(C)c(C)cc2nc2c1nc(=O)[nH]c2=O)c1ccc(F)cc1 > 392.43 > 4.55 > 5 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 28 31 0 0 1 0 999 V2000 3.6791 9.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 8.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 8.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 7.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 7.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 6.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 4.7652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6078 5.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 1.8053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 4.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 8.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 8.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 8 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 17 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 15 25 1 0 0 0 0 24 26 2 0 0 0 0 6 27 1 0 0 0 0 27 28 2 0 0 0 0 3 28 1 0 0 0 0 M END > 2,517 > CNc1ncc(CN2CCC[C@@H](C2)c2nc(cc(=O)[nH]2)-c2cccs2)cn1 > 382.49 > 1.16 > 6 > 2 > 4 > 5 $$$$ Mrv2206 07082205062D 11 12 0 0 0 0 999 V2000 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > 2,518 > Nc1nc(N)c2[nH]cnc2n1 > 150.15 > -0.72 > 5 > 3 > 2 > 0 $$$$ Mrv2206 07082205062D 10 10 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 10 1 0 0 0 0 M END > 2,519 > Nc1nc(=O)c(N)c(N)[nH]1 > 141.13 > -2.51 > 6 > 4 > 1 > 0 $$$$ Mrv2206 07082205062D 26 30 0 0 0 0 999 V2000 0.4221 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 -1.1333 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9625 -0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 -1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9396 -2.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 -2.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 -1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7319 -1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 -0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3472 -1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -0.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 -3.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -3.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 -2.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -2.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 -1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -2.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2414 -2.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 -1.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 -1.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 14 26 1 0 0 0 0 2 26 1 0 0 0 0 M CHG 1 2 1 M END > 2,520 > COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC > 348.38 > -0.88 > 4 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 34 37 0 0 0 0 999 V2000 -5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 11 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 24 29 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 23 33 1 0 0 0 0 33 34 1 0 0 0 0 M CHG 2 12 1 23 1 M END > 2,521 > Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc12 > 456.68 > -3.59 > 2 > 2 > 4 > 11 $$$$ Mrv2206 07082205062D 14 16 0 0 0 0 999 V2000 3.6633 1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 0.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 1.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 2,522 > Cc1nccc2c3ccccc3[nH]c12 > 182.23 > 2.00 > 1 > 1 > 3 > 0 $$$$ Mrv2206 07082205062D 16 18 0 0 0 0 999 V2000 3.6633 1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 0.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 1.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 0.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 9 16 1 0 0 0 0 M END > 2,523 > COc1ccc2c(c1)[nH]c1c(C)nccc21 > 212.25 > 1.85 > 2 > 1 > 3 > 1 $$$$ Mrv2206 07082205062D 36 43 0 0 1 0 999 V2000 1.9245 -1.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4732 -1.6568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 -0.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 0.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 1.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 1.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 0.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 1.7642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 2.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 2.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 3.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7975 4.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 3.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 4.0008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7053 4.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 5.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 3.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 2.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 2.6437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 2.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4384 1.6952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 1.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 1.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 18 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 18 29 1 0 0 0 0 8 30 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 31 36 1 0 0 0 0 7 36 1 0 0 0 0 M END > 2,525 > [H]C12C[C@H](NC)[C@H](OC)C(C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 > 466.54 > 3.97 > 4 > 2 > 8 > 2 $$$$ Mrv2206 07082205062D 25 26 0 0 0 0 999 V2000 0.0000 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 2 25 2 0 0 0 0 M END > 2,526 > NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1 > 340.43 > 2.32 > 6 > 4 > 2 > 10 $$$$ Mrv2206 07082205062D 22 25 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -4.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 -4.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -3.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 6 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 2 22 1 0 0 0 0 M CHG 1 2 1 M END > 2,527 > C[n+]1c(\C=C\c2cc3ccccc3[nH]2)ccc2ccccc12 > 285.37 > -0.04 > 0 > 1 > 4 > 2 $$$$ Mrv2206 07082205062D 28 32 0 0 0 0 999 V2000 -4.8649 -3.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 -2.3670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5793 -1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2938 -2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2938 -3.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0083 -3.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7227 -3.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4372 -3.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0083 -4.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7227 -4.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4372 -4.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0503 -4.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8573 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4093 -5.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7148 -5.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8943 -5.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4094 -6.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7449 -7.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5654 -7.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0503 -6.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5793 -1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 -0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1504 -1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 -0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7214 -1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7214 -1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 -2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1504 -1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 2 28 1 0 0 0 0 M CHG 1 2 1 M END > 2,528 > CCn1c2ccccc2c2cc(\C=C\c3ccc4ccccc4[n+]3C)ccc12 > 363.48 > 1.64 > 0 > 0 > 5 > 3 $$$$ Mrv2206 07082205062D 32 36 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 M CHG 1 2 1 M END > 2,529 > CN1CCN(CC1)c1cc(\C=C\c2ccc(cc2)N2CCOCC2)[n+](C)c2ccccc12 > 429.59 > -0.22 > 4 > 0 > 5 > 4 $$$$ Mrv2206 07082205062D 29 33 0 0 0 0 999 V2000 2.1303 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -2.0009 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1303 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -3.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -3.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 -4.1443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -4.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 -5.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 -5.5732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 -4.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 -4.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 -6.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 -2.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 -1.3335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 -1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8913 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8913 -2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 M CHG 1 2 1 M END > 2,530 > CN1CCN(CC1)c1cc(\C=C\c2cc3ccccc3[nH]2)[n+](C)c2ccccc12 > 383.52 > -0.09 > 2 > 1 > 5 > 3 $$$$ Mrv2206 07082205062D 35 40 0 0 0 0 999 V2000 4.5546 -2.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3615 -2.0399 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6165 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4235 -1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9755 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7206 -2.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2726 -3.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0176 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2107 -4.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6586 -3.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 -2.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7825 -1.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0374 -0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8444 -0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3964 -1.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1415 -1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3345 -2.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2034 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 1.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 2.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 27 34 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 1 2 1 M END > 2,531 > CCn1c2ccccc2c2cc(\C=C\c3cc(N4CCN(C)CC4)c4ccccc4[n+]3C)ccc12 > 461.63 > 1.59 > 2 > 0 > 6 > 4 $$$$ Mrv2206 07082205062D 21 24 0 0 0 0 999 V2000 -2.6462 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 -1.1874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 -1.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 -2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -2.3434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 M END > 2,532 > Nc1ccc(cc1)-c1cc2ccc(cc2[nH]1)C1=NCCN1 > 276.34 > 2.06 > 3 > 3 > 4 > 2 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 4.7812 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1212 4.3808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 5.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 3 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 2 28 1 0 0 0 0 M END > 2,533 > NC(=N)c1ccc(Nc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(N)=N)cc1 > 368.44 > 2.92 > 5 > 6 > 4 > 5 $$$$ Mrv2206 07082205062D 36 40 0 0 0 0 999 V2000 -7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 19 25 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 18 29 1 0 0 0 0 16 30 1 0 0 0 0 30 31 2 0 0 0 0 13 31 1 0 0 0 0 12 32 2 0 0 0 0 10 33 1 0 0 0 0 33 34 2 0 0 0 0 7 34 1 0 0 0 0 5 35 1 0 0 0 0 35 36 2 0 0 0 0 2 36 1 0 0 0 0 M CHG 2 2 1 26 1 M END > 2,534 > C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1 > 476.58 > -4.19 > 4 > 4 > 5 > 6 $$$$ Mrv2206 07082205062D 32 38 0 0 0 0 999 V2000 5.4957 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9948 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2497 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 3.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2497 4.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0344 4.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0344 3.2299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4797 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9948 0.8555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 3 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 25 31 2 0 0 0 0 31 32 1 0 0 0 0 23 32 1 0 0 0 0 M END > 2,535 > O=c1n2Cc3nc4scc(-c5ccco5)c4c(=O)n3Cc2nc2scc(-c3ccco3)c12 > 460.48 > 2.70 > 4 > 0 > 7 > 2 $$$$ Mrv2206 07082205062D 43 46 0 0 0 0 999 V2000 -3.2821 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2821 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 0.9176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 2.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 6.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 4.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6433 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0722 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7867 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5012 4.9886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2157 5.4011 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.2144 5.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 2.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 3.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 2 0 0 0 0 25 33 2 0 0 0 0 20 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 34 39 2 0 0 0 0 13 39 1 0 0 0 0 12 40 2 0 0 0 0 9 40 1 0 0 0 0 10 41 2 0 0 0 0 6 41 1 0 0 0 0 5 42 1 0 0 0 0 42 43 1 0 0 0 0 2 43 1 0 0 0 0 M CHG 2 31 1 32 -1 M END > 2,536 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1cc(c(OCCCC(=O)NCCCN=[N+]=[N-])c(c1)C(C)(C)C)C(C)(C)C > 588.80 > 5.78 > 7 > 2 > 4 > 13 $$$$ Mrv2206 07082205062D 23 24 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > 2,537 > NC(=N)Nc1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1 > 312.33 > 1.58 > 7 > 6 > 2 > 5 $$$$ Mrv2206 07082205062D 28 32 0 0 0 0 999 V2000 5.4931 1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -0.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 0.9577 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5238 1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 1.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 1.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 2.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 2.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 3.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 2.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 15 24 2 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 7 25 1 0 0 0 0 25 26 1 0 0 0 0 5 27 1 0 0 0 0 27 28 2 0 0 0 0 2 28 1 0 0 0 0 M CHG 1 15 1 M END > 2,538 > Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+](CCN3CCCCC3)ccc12 > 374.51 > 0.38 > 2 > 2 > 5 > 3 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 -4.2422 -5.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 -4.6701 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.9566 -4.2576 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5277 -4.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5277 -3.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 -3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -3.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -4.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 -4.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 -2.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0668 0.9521 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 -2.2131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 17 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 15 26 1 0 0 0 0 11 27 2 0 0 0 0 6 27 1 0 0 0 0 M CHG 4 2 1 3 -1 20 1 21 -1 M END > 2,540 > [O-][N+](=O)c1ccc2[nH]c(CCCc3nc4cc(ccc4[nH]3)[N+]([O-])=O)nc2c1 > 366.34 > 3.14 > 6 > 2 > 4 > 6 $$$$ Mrv2206 07082205062D 31 35 0 0 0 0 999 V2000 3.4990 1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1067 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 -0.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4355 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4355 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 1.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 0.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 22 28 2 0 0 0 0 20 29 1 0 0 0 0 29 30 2 0 0 0 0 17 30 1 0 0 0 0 16 31 2 0 0 0 0 11 31 1 0 0 0 0 M END > 2,541 > O=C(Nc1ccc(cc1)-c1nc2cc(NC(=O)c3ccco3)ccc2[nH]1)c1ccco1 > 412.40 > 3.59 > 3 > 3 > 5 > 5 $$$$ Mrv2206 07082205062D 30 34 0 0 0 0 999 V2000 -3.9284 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 -2.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4355 -1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4355 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1029 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8566 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5240 -0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4378 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1052 0.9398 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.6841 0.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0167 0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 -0.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 6 14 1 0 0 0 0 3 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 22 30 1 0 0 0 0 M END > 2,542 > Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc(cc1)-c1nc2ccccc2[nH]1 > 413.86 > 5.61 > 2 > 2 > 5 > 4 $$$$ Mrv2206 07082205062D 32 37 0 0 0 0 999 V2000 -3.1034 -1.7440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -2.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -0.9709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 2.6406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7285 1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7285 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 -0.3035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -3.8404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -3.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -3.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 16 22 1 0 0 0 0 15 23 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 2 0 0 0 0 10 25 1 0 0 0 0 9 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 7 28 1 0 0 0 0 28 29 1 0 0 0 0 5 29 1 0 0 0 0 4 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 2 32 1 0 0 0 0 M END > 2,543 > Nc1cccc(c1)-c1nc2cc(ccc2[nH]1)-c1ccc2[nH]c(nc2c1)-c1cccc(N)c1 > 416.49 > 4.58 > 4 > 4 > 6 > 3 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 5 16 1 0 0 0 0 14 17 1 0 0 0 0 12 18 2 0 0 0 0 6 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 3 23 2 0 0 0 0 M END > 2,544 > COC(=O)c1ccc(O)c2[nH]c3c(C=O)c(=O)cc(O)c3nc12 > 314.25 > 0.59 > 7 > 3 > 3 > 3 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 4 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 18 24 2 0 0 0 0 2 24 1 0 0 0 0 M END > 2,545 > Nc1nc(cc2c(C#N)c(nc(N)c12)N1CCCC1)N1CCCC1 > 323.40 > 2.13 > 7 > 2 > 4 > 2 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 -1.3222 5.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 6.8277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 7.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 8.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 8.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 8.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 7.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 6.8277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 3.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 1.0206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 12 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 10 22 1 0 0 0 0 M END > 2,547 > O=C(Nc1ccccn1)c1cccc(OCc2cscn2)c1 > 311.36 > 2.75 > 4 > 1 > 3 > 5 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 2.1434 -5.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -15.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 13 20 2 0 0 0 0 11 21 1 0 0 0 0 21 22 2 0 0 0 0 8 22 1 0 0 0 0 6 23 2 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 2 25 1 0 0 0 0 M END > 2,548 > Fc1ccc(cc1)C(=O)Nc1ccc(NC(=O)c2ccncc2)cn1 > 336.33 > 2.46 > 4 > 2 > 3 > 4 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -3.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -3.8795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 -4.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -5.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -6.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 -6.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -5.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -4.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 -3.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 6 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 21 29 1 0 0 0 0 2 29 1 0 0 0 0 M CHG 1 2 1 M END > 2,549 > CN(C)c1ccc2[n+](C)c(\C=C\c3cc(C)n(c3C)-c3ccccc3)ccc2c1 > 382.53 > 1.41 > 1 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 -1.2448 11.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 10.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 10.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 10.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 9.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 9.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 11.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 2 29 1 0 0 0 0 M END > 2,550 > CC1(C)CC(CC(C)(C)N1)Oc1ccc(nn1)-c1ccc(cc1O)-c1cn[nH]c1 > 393.49 > 1.80 > 6 > 3 > 4 > 4 $$$$ Mrv2206 07082205062D 30 33 0 0 0 0 999 V2000 -1.2448 11.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 10.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 10.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 10.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 9.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 9.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 8.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 8.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 7.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 9.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 11.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 10 29 1 0 0 0 0 2 30 1 0 0 0 0 M END > 2,551 > CN(C1CC(C)(C)NC(C)(C)C1)c1ccc(nn1)-c1ccc(cc1O)-c1cn[nH]c1 > 406.53 > 2.05 > 6 > 3 > 4 > 4 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 -4.6937 3.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8652 2.5957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2521 2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 -0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 -2.2031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 -2.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 -1.2111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -1.2111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 -2.5836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3882 -1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6431 -0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1773 0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6498 2.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 10 18 1 0 0 0 0 8 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 2 23 1 0 0 0 0 M END > 2,552 > CN(C)CCCn1c(N)nc2ccc3oc(CN(C)C)cc3c12 > 315.42 > 1.44 > 4 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 23 24 0 0 0 0 999 V2000 -3.5235 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 3.5549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 2.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 0.3078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5923 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8894 0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 7 15 2 0 0 0 0 4 16 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 2,553 > CN(C)CCCOc1ccc2nc(N)n(CCCN(C)C)c2c1 > 319.45 > 1.34 > 5 > 1 > 2 > 9 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 6.0643 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 -2.2094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 -3.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4932 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2077 -2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9221 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6366 -2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3511 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0656 -2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7800 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7800 -0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0656 -0.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3511 -0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5646 -0.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0496 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8700 -1.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2056 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7207 -2.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0562 -3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8767 -3.7317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3616 -3.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2123 -4.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9002 -2.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5646 -2.0518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 10 24 1 0 0 0 0 15 24 1 0 0 0 0 M END > 2,554 > CN(C)CCCOc1ccc2nc3NCC(CN(C)C)Cn3c2c1 > 331.46 > 1.46 > 5 > 1 > 3 > 7 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 -2.8742 0.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 -0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 -0.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 -0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 -0.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 -0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -0.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 -2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 -2.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7687 -1.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 -0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3029 -3.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 -3.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 -2.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3777 -4.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 -4.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 -5.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 -5.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -5.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 2,555 > CN(C)CCCn1c(N)nc2ccc3OC(CCN(C)C)Cc3c12 > 331.46 > 1.44 > 5 > 1 > 3 > 7 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 -1.3896 3.8502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 3.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 3.4697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 2.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 2.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -0.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 0.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 -1.4380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -2.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -1.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 2.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 4 17 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 2,556 > CN(C)CCCn1c(N)nc2ccc3OCC(CN(C)C)Cc3c12 > 331.46 > 1.42 > 5 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 4.9471 -2.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 -1.5118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4578 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 -0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 0.9324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 2.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 0.6269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 0.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 0.9952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 1.9451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 -1.3961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -2.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 2,557 > CN(C)CC1CNc2nc3ccc4OCC(CN(C)C)Cc4c3n2C1 > 343.48 > 1.55 > 5 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 -0.3117 0.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 -0.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -2.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 -2.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -2.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 -2.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -2.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 -1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 -1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 -0.8504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4338 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2629 -1.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 -3.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 -3.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 -3.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 -3.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 -2.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 -2.5778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4173 -1.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 4 23 1 0 0 0 0 2 24 1 0 0 0 0 M END > 2,558 > CN(C)CC1Cc2c(O1)ccc1nc3NCC(CN(C)C)Cn3c21 > 329.45 > 1.50 > 5 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 24 24 0 0 0 0 999 V2000 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 2,559 > CN(C)CCCNC(=N)c1ccc(cc1)C(=N)NCCCN(C)C > 332.50 > 0.53 > 6 > 4 > 1 > 10 $$$$ Mrv2206 07082205062D 29 31 0 0 0 0 999 V2000 -0.9355 6.3493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.3480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 2 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 19 28 1 0 0 0 0 28 29 2 0 0 0 0 16 29 1 0 0 0 0 M END > 2,561 > CCN(CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccccc1)\c1ccccc1 > 405.97 > 6.47 > 2 > 0 > 3 > 9 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 0.8838 -2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 -3.5558 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 -2.4289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 -3.2539 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 2 12 1 0 0 0 0 10 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 16 25 1 0 0 0 0 14 26 2 0 0 0 0 M END > 2,562 > CCc1nc2sc(C(=O)Nc3cccc(c3)C(F)(F)F)c(N)c2cc1C > 379.40 > 5.27 > 3 > 2 > 3 > 4 $$$$ Mrv2206 07082205062D 31 34 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 16 19 2 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 M END > 2,563 > CC(C)(C)n1cc(C(O)=O)c(=O)c2cc(N)c(cc12)N1CCN(CC1)c1ccccn1 > 421.50 > 2.30 > 8 > 2 > 4 > 4 $$$$ Mrv2206 07082205062D 30 34 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 15 18 2 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 M END > 2,564 > Nc1cc2c(cc1N1CCN(CC1)c1ccccn1)n(cc(C(O)=O)c2=O)C1CC1 > 405.46 > 1.61 > 8 > 2 > 5 > 4 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 13 16 2 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 M END > 2,565 > Cn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CC1)c1ccccn1 > 382.39 > 1.93 > 7 > 1 > 4 > 3 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 21 24 2 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 18 28 1 0 0 0 0 M END > 2,566 > Cn1cc(C(O)=O)c(=O)c2cc(N)c(cc12)N1CCN(CC1)c1ccccn1 > 379.42 > 1.12 > 8 > 2 > 4 > 3 $$$$ Mrv2206 07082205062D 27 31 0 0 0 0 999 V2000 3.4792 -1.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -2.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 -2.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 -3.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -5.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 -5.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -6.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -6.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 -5.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 -3.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 -2.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 -1.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3464 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 2.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2439 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9113 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6820 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1971 0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 -1.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 1 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 2 0 0 0 0 16 26 1 0 0 0 0 15 27 1 0 0 0 0 1 27 1 0 0 0 0 M END > 2,567 > C1CN=C(N1)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C1=NCCN1 > 356.43 > 2.75 > 4 > 2 > 5 > 4 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 0.0000 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -5.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -5.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -5.0906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 13 23 1 0 0 0 0 10 23 1 0 0 0 0 M END > 2,568 > NC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(N)=N > 304.35 > 2.09 > 4 > 4 > 3 > 4 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 5.0013 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 M END > 2,570 > CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1 > 373.94 > 4.38 > 3 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 14 15 0 0 0 0 999 V2000 -1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > 2,571 > Nc1nc(N)c2c(N)c(N)ccc2n1 > 190.21 > -0.62 > 6 > 4 > 2 > 0 $$$$ Mrv2206 07082205062D 25 26 0 0 1 0 999 V2000 -1.0966 7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 6.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 5.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 4.1974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 4.9820 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 6.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 19 2 0 0 0 0 9 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 4 24 1 0 0 0 0 2 25 2 0 0 0 0 M END > 2,572 > CC(=O)Nc1nc(cs1)-c1cccc(NC(=O)[C@@H](N)CCCCN)c1 > 361.46 > 0.03 > 5 > 4 > 2 > 8 $$$$ Mrv2206 07082205062D 26 28 0 0 1 0 999 V2000 -6.6716 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3361 1.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 1.7457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 0.8205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.2695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.4849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0405 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 0.2775 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8210 1.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 12 19 1 1 0 0 0 11 20 2 0 0 0 0 9 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 7 23 1 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 4 25 1 0 0 0 0 2 26 2 0 0 0 0 M END > 2,573 > CC(=O)Nc1nc(cs1)-c1cccc(NC(=O)[C@@H](N)Cc2c[nH]cn2)c1 > 370.43 > 0.63 > 5 > 4 > 3 > 6 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.8085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 -1.3349 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 -0.2080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 -1.0330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 9 21 2 0 0 0 0 8 22 2 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 6 24 2 0 0 0 0 2 24 1 0 0 0 0 M END > 2,574 > Cc1ccc2c(N)c(sc2n1)C(=O)Nc1cccc(c1)C(F)(F)F > 351.35 > 4.05 > 3 > 2 > 3 > 3 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 2 21 1 0 0 0 0 M END > 2,575 > COc1cc2nc(nc(N)c2cc1OC)N1CCNCC1 > 289.34 > 1.13 > 7 > 2 > 3 > 3 $$$$ Mrv2206 07082205062D 25 27 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 4 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 16 25 1 0 0 0 0 2 25 1 0 0 0 0 M END > 2,576 > CCC(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1 > 345.40 > 1.44 > 7 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 9 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 17 26 1 0 0 0 0 2 26 1 0 0 0 0 M END > 2,577 > COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C(C)C > 359.43 > 1.98 > 7 > 1 > 3 > 4 $$$$ Mrv2206 07082205062D 26 28 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 17 26 1 0 0 0 0 2 26 1 0 0 0 0 M END > 2,578 > CCCC(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1 > 359.43 > 1.88 > 7 > 1 > 3 > 5 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 9 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 17 26 1 0 0 0 0 2 26 1 0 0 0 0 M END > 2,579 > COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CC1 > 357.41 > 1.52 > 7 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 28 30 0 0 0 0 999 V2000 -0.9975 -0.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 -1.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 -1.5519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 -2.9177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 -2.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 -1.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 -3.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 -3.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -3.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -3.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9669 -2.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 -2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -1.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 -0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 -1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2255 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 -1.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6315 -1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2608 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3728 -2.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 -4.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 -1.5519 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 2 0 0 0 0 13 26 2 0 0 0 0 4 27 2 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 M END > 2,580 > CCOC(=O)c1ccccc1NC(=O)N1CCCN(Cc2csc(C)n2)CC1 > 402.51 > 2.83 > 4 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 43 47 0 0 0 0 999 V2000 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 25 31 1 0 0 0 0 22 32 2 0 0 0 0 20 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 19 36 1 0 0 0 0 18 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 38 43 1 0 0 0 0 16 43 1 0 0 0 0 M END > 2,581 > CCN(CC)CCOc1ccc(Nc2nc(nc3ccccc23)-c2ccccc2NC(=O)CCN2CCN(C)CC2)cc1 > 581.76 > 5.45 > 8 > 2 > 5 > 13 $$$$ Mrv2206 07082205062D 49 53 0 0 0 0 999 V2000 -13.1036 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2786 2.3466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8661 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0411 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6286 2.3466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0411 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8661 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8036 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3911 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5661 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1536 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5661 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3911 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9161 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6786 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9161 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 2.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7854 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 6.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 2.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 4.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 4.9886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9316 5.4011 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.9303 5.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5391 3.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 24 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 30 35 2 0 0 0 0 22 35 1 0 0 0 0 29 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 2 0 0 0 0 40 48 2 0 0 0 0 21 49 2 0 0 0 0 16 49 1 0 0 0 0 M CHG 2 46 1 47 -1 M END > 2,582 > CN1CCN(CC1)c1ccc(cc1)-c1ccc2[nH]c(nc2c1)-c1cc(c(OCCCC(=O)NCCCN=[N+]=[N-])c(c1)C(C)(C)C)C(C)(C)C > 664.90 > 7.43 > 7 > 2 > 5 > 14 $$$$ Mrv2206 07082205062D 44 49 0 0 0 0 999 V2000 -3.5235 -6.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -5.9176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -5.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -4.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -4.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 -4.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 -5.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -3.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -3.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -2.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -1.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 -2.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 -1.6530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 1.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 1.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 2.0287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 2.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 4.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4382 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8672 4.9886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5816 5.4011 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.5803 5.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 2.0287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 -0.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 -3.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 2 0 0 0 0 32 40 2 0 0 0 0 27 41 2 0 0 0 0 23 41 1 0 0 0 0 22 42 2 0 0 0 0 17 42 1 0 0 0 0 14 43 2 0 0 0 0 11 43 1 0 0 0 0 12 44 2 0 0 0 0 8 44 1 0 0 0 0 M CHG 2 38 1 39 -1 M END > 2,583 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2[nH]c(nc2c1)-c1cccc(OCCCC(=O)NCCCN=[N+]=[N-])c1 > 592.71 > 4.00 > 8 > 3 > 6 > 12 $$$$ Mrv2206 07082205062D 28 29 0 0 1 0 999 V2000 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 11 19 1 0 0 0 0 10 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 21 28 1 0 0 0 0 M END > 2,584 > CC(=O)c1ccc(cc1)C(=O)N[C@@H](CCCCN)C(=O)N1C[C@@H](N)C[C@@H](N)C1 > 389.50 > -1.43 > 6 > 4 > 2 > 8 $$$$ Mrv2206 07082205062D 38 42 0 0 0 0 999 V2000 -7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 24 33 1 0 0 0 0 31 34 1 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 16 38 2 0 0 0 0 M CHG 4 2 1 31 1 35 1 36 -1 M END > 2,585 > C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(cc45)[N+]([O-])=O)cc3)cc2)cc1 > 506.56 > -3.42 > 5 > 3 > 5 > 7 $$$$ Mrv2206 07082205062D 35 37 0 0 0 0 999 V2000 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 13 28 1 0 0 0 0 28 29 2 0 0 0 0 9 29 1 0 0 0 0 29 30 1 0 0 0 0 8 31 1 0 0 0 0 31 32 2 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > 2,586 > COc1cc(CCN)c(c(CCN)c1)-c1cc(C)c(c(C)c1)-c1cc(CCN)c(O)c(CCN)c1 > 476.67 > 2.98 > 6 > 5 > 3 > 11 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 5 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 2 29 1 0 0 0 0 M END > 2,587 > Cn1c(cc(=O)c2ccccc12)-c1ccc(OCCCN2CCCCC2)c(N)c1 > 391.51 > 3.03 > 5 > 1 > 4 > 6 $$$$ Mrv2206 07082205062D 30 33 0 0 0 0 999 V2000 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 5 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 2 30 1 0 0 0 0 M END > 2,588 > CN1CCN(CCCOc2ccc(cc2N)-c2cc(=O)c3ccccc3n2C)CC1 > 406.53 > 2.02 > 6 > 1 > 4 > 6 $$$$ Mrv2206 07082205062D 17 19 0 0 0 0 999 V2000 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 M END > 2,589 > O=c1[nH]c(NC2CCCCC2)nc2[nH]cnc12 > 233.28 > 0.93 > 4 > 3 > 3 > 2 $$$$ Mrv2206 07082205062D 12 11 0 0 1 0 999 V2000 1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -2.1434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -4.2868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 2 0 0 0 0 2 12 2 0 0 0 0 M END > 2,590 > NCCS(=O)(=O)C[C@H](N)C(O)=O > 196.22 > -5.41 > 6 > 3 > 0 > 5 $$$$ Mrv2206 07082205062D 10 9 0 0 1 0 999 V2000 1.0461 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4750 0.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 2 0 0 0 0 M END > 2,591 > NCCOC[C@H](N)C(O)=O > 148.16 > -4.28 > 5 > 3 > 0 > 5 $$$$ Mrv2206 07082205062D 10 9 0 0 0 0 999 V2000 3.3000 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 2 0 0 0 0 M END > 2,592 > NC\C=C\CC(N)C(O)=O > 144.17 > -3.55 > 4 > 3 > 0 > 4 $$$$ Mrv2206 07082205062D 25 28 0 0 0 0 999 V2000 2.8119 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 -0.1327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -0.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -1.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -1.4514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 -2.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -0.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 1.6440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 15 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 11 25 1 0 0 0 0 M END > 2,593 > CN(C)CCOc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1 > 333.44 > 3.75 > 3 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 22 23 0 0 0 0 999 V2000 -2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 7 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 M END > 2,594 > NC(=N)c1ccc(NCCNc2ccc(cc2)C(N)=N)cc1 > 296.38 > 0.56 > 6 > 6 > 2 > 7 $$$$ Mrv2206 07082205062D 28 30 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -2.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 -4.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 -4.3257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -4.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 -4.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 -5.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7577 -5.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2426 -6.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0631 -6.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9070 -6.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -6.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 -6.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 -5.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 -5.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.9599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 13 22 1 0 0 0 0 11 23 2 0 0 0 0 10 24 2 0 0 0 0 24 25 1 0 0 0 0 8 25 1 0 0 0 0 6 26 2 0 0 0 0 5 27 1 0 0 0 0 27 28 2 0 0 0 0 2 28 1 0 0 0 0 M END > 2,595 > CC(=O)Nc1cccc(NC(=O)c2csc(NC(=O)c3ccc(Cl)cc3)n2)c1 > 414.86 > 3.73 > 4 > 3 > 3 > 5 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 1.3099 0.6720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -2.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -3.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 -3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -6.8240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -7.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -6.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -6.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -7.5888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 -6.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -5.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -3.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -1.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 0.6720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 14 24 1 0 0 0 0 11 24 1 0 0 0 0 10 25 1 0 0 0 0 7 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 2 28 2 0 0 0 0 M END > 2,596 > NC(=N)c1ccc(nc1)-c1ccc(o1)-c1ccc(o1)-c1ccc(cn1)C(N)=N > 372.39 > 1.05 > 6 > 4 > 4 > 5 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 1.3099 0.6720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -2.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -3.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 -3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -6.8240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -7.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -6.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -6.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -7.5888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 -6.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -5.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9774 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -3.5254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -1.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 0.6720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 14 24 1 0 0 0 0 11 24 1 0 0 0 0 10 25 1 0 0 0 0 7 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 2 28 2 0 0 0 0 M END > 2,597 > NC(=N)c1ccc(nc1)-c1ccc(s1)-c1ccc(s1)-c1ccc(cn1)C(N)=N > 404.51 > 2.64 > 6 > 4 > 4 > 5 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 1.3099 0.6720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -2.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -3.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 -3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -6.8240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -7.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -6.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -6.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -7.5888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 -6.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -5.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.9774 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -3.5254 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -1.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 0.6720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 15 23 1 0 0 0 0 14 24 1 0 0 0 0 11 24 1 0 0 0 0 10 25 1 0 0 0 0 7 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 2 28 2 0 0 0 0 M END > 2,598 > NC(=N)c1ccc(nc1)-c1ccc([se]1)-c1ccc([se]1)-c1ccc(cn1)C(N)=N > 498.33 > 1.11 > 8 > 4 > 4 > 5 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 10 14 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 2 26 1 0 0 0 0 20 27 2 0 0 0 0 M END > 2,599 > NCCNc1c2C(=O)c3ccccc3C(=O)c2c(NCCN)c2occc12 > 364.40 > 1.73 > 6 > 4 > 4 > 6 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -0.2549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 10 14 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 2 26 1 0 0 0 0 20 27 2 0 0 0 0 M END > 2,600 > NCCNc1c2C(=O)c3ccccc3C(=O)c2c(NCCN)c2sccc12 > 380.47 > 2.45 > 6 > 4 > 4 > 6 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 -0.7302 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 3.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 2.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 3.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 4.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 4.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0209 4.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 5.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 4.2170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 3.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 0.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 1.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 15 25 2 0 0 0 0 15 26 2 0 0 0 0 M END > 2,601 > Cc1noc(c1C)-c1ccc(C)c(c1)S(=O)(=O)N1CCc2ccccc12 > 368.45 > 3.81 > 3 > 0 > 4 > 2 $$$$ Mrv2206 07082205062D 28 31 0 0 0 0 999 V2000 0.4125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9441 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1636 -0.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 0.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 25 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 18 27 1 0 0 0 0 2 28 2 0 0 0 0 M END > 2,602 > COc1ccc(cc1S(=O)(=O)N1CCc2ccccc2C1)-c1onc(C)c1C > 398.48 > 3.21 > 4 > 0 > 4 > 3 $$$$ Mrv2206 07082205062D 28 32 0 0 0 0 999 V2000 -1.3763 -4.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 -3.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -2.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 -2.7631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 -3.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -4.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 -5.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 -4.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 -2.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -2.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 -1.7695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -3.0752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 21 27 1 0 0 0 0 18 27 1 0 0 0 0 17 28 2 0 0 0 0 M END > 2,603 > Oc1ccc2c(c[nH]c2c1)C(=O)c1ncc([nH]1)C(=O)c1c[nH]c2ccccc12 > 370.37 > 2.96 > 4 > 4 > 5 > 4 $$$$ Mrv2206 07082205062D 30 35 0 0 0 0 999 V2000 9.7092 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9947 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9947 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7092 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7092 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4236 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1381 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8526 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2651 -4.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6776 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8526 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1381 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4236 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9947 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1528 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 19 25 1 0 0 0 0 22 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 21 29 1 0 0 0 0 18 30 2 0 0 0 0 2 30 1 0 0 0 0 M END > 2,604 > Cc1cn2nc(cc(C)c2n1)-c1cc(=O)n2cc(ccc2n1)N1CCNC2(CC2)C1 > 401.47 > 1.18 > 6 > 1 > 6 > 2 $$$$ Mrv2206 07082205062D 31 35 0 0 1 0 999 V2000 -5.3756 0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9631 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 0.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 0.1595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1381 -0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 0.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 2.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0494 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 2.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3189 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3189 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 0.9210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 3 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 20 27 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 18 28 1 0 0 0 0 17 29 2 0 0 0 0 13 29 1 0 0 0 0 16 30 2 0 0 0 0 14 31 2 0 0 0 0 10 31 1 0 0 0 0 M END > 2,605 > CCN1CCN(C[C@@H]1C)c1ccc2cc(-c3cn4cc(C)nc(C)c4n3)c(=O)oc2c1 > 417.51 > 2.81 > 5 > 0 > 5 > 3 $$$$ Mrv2206 07082205062D 31 35 0 0 0 0 999 V2000 0.2889 -3.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -1.2864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 -2.6683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 -2.4134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -1.5884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 -1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 -0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -1.2864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -1.2864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 10 22 2 0 0 0 0 2 22 1 0 0 0 0 7 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 2,606 > CCN1CCN(CC1)c1cc(C)c2nc(cc(=O)n2c1)-c1cc2c(C)nc(C)cn2n1 > 417.52 > 1.18 > 6 > 0 > 5 > 3 $$$$ Mrv2206 07082205062D 29 33 0 0 0 0 999 V2000 7.7858 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 3.5854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 5.6479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 4.6654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 3.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 16 22 1 0 0 0 0 19 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 18 26 1 0 0 0 0 15 27 2 0 0 0 0 27 28 1 0 0 0 0 12 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > 2,607 > CN1CCN(CC1)c1ccc2nc(cc(=O)n2c1)-c1cc(F)c2nc(C)cn2c1 > 392.44 > 0.52 > 5 > 0 > 5 > 2 $$$$ Mrv2206 07082205062D 33 38 0 0 0 0 999 V2000 3.7562 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 2.3118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2441 2.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 3.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 3.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 4.7101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 5.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3862 6.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 6.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 7.5555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 8.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 8.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 8.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8188 8.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 7.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 4.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 3.7280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 1.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -0.1146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 10 23 1 0 0 0 0 7 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 26 31 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 1 33 1 0 0 0 0 M END > 2,608 > C(CN1CCCCC1)Cn1cc(CNc2c3oc4ccccc4c3nc3ccccc23)nn1 > 440.55 > 3.95 > 5 > 1 > 6 > 7 $$$$ Mrv2206 07082205062D 31 35 0 0 1 0 999 V2000 0.1727 -4.9748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 -4.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -5.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 -6.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 -6.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 -7.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -5.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -5.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 -4.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4006 -4.2887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 -4.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7776 -4.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 -5.6864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 -6.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 -4.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1366 -4.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6887 -3.8471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9890 -3.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -3.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4898 -2.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4956 -4.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 -4.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1986 -5.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0477 -3.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -5.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8395 -5.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 -6.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -5.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 -5.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -3.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 -4.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 1 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 2 0 0 0 0 16 25 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 13 26 1 0 0 0 0 26 27 2 0 0 0 0 11 28 1 0 0 0 0 14 28 1 0 0 0 0 28 29 2 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 30 31 2 0 0 0 0 2 31 1 0 0 0 0 M END > 2,609 > CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O > 421.45 > -0.38 > 6 > 2 > 5 > 3 $$$$ Mrv2206 07082205062D 36 38 0 0 0 0 999 V2000 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 27 31 1 0 0 0 0 25 32 1 0 0 0 0 19 33 2 0 0 0 0 18 34 1 0 0 0 0 34 35 2 0 0 0 0 15 35 1 0 0 0 0 14 36 2 0 0 0 0 M END > 2,610 > Nc1nc(N)c(CCCNC(=N)c2ccc(cc2)C(=N)NCCCc2c(N)nc(N)nc2N)c(N)n1 > 492.60 > 0.20 > 14 > 10 > 3 > 10 $$$$ Mrv2206 07082205062D 38 40 0 0 0 0 999 V2000 -7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 1 0 0 0 0 27 34 1 0 0 0 0 20 35 2 0 0 0 0 19 36 1 0 0 0 0 36 37 2 0 0 0 0 16 37 1 0 0 0 0 15 38 2 0 0 0 0 M END > 2,611 > Nc1nc(N)c(CCCCNC(=N)c2ccc(cc2)C(=N)NCCCCc2c(N)nc(N)nc2N)c(N)n1 > 520.65 > 1.09 > 14 > 10 > 3 > 12 $$$$ Mrv2206 07082205062D 36 38 0 0 0 0 999 V2000 -6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 24 31 1 0 0 0 0 18 32 2 0 0 0 0 17 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 15 35 1 0 0 0 0 14 36 2 0 0 0 0 M END > 2,612 > Nc1nc(N)c(CCCNC(=N)c2cccc(c2)C(=N)NCCCc2c(N)nc(N)nc2N)c(N)n1 > 492.60 > 0.20 > 14 > 10 > 3 > 10 $$$$ Mrv2206 07082205062D 38 40 0 0 0 0 999 V2000 -2.1434 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 26 33 1 0 0 0 0 19 34 2 0 0 0 0 18 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 16 37 1 0 0 0 0 15 38 2 0 0 0 0 M END > 2,613 > Nc1nc(N)c(CCCCNC(=N)c2cccc(c2)C(=N)NCCCCc2c(N)nc(N)nc2N)c(N)n1 > 520.65 > 1.09 > 14 > 10 > 3 > 12 $$$$ Mrv2206 07082205062D 46 49 0 0 0 0 999 V2000 -5.0013 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -14.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 18 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 17 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 37 44 1 0 0 0 0 16 45 2 0 0 0 0 2 46 2 0 0 0 0 M END > 2,614 > CC(=O)NCCCNCCCNCCCNC(=O)c1cccc2c(NCCCCNc3nc(N)nc(N)n3)c3ccccc3nc12 > 630.80 > 0.64 > 12 > 8 > 4 > 20 $$$$ Mrv2206 07082205062D 40 43 0 0 0 0 999 V2000 -8.7371 -6.1616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1970 -5.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4670 -4.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9270 -4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1970 -3.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1168 -4.2907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8468 -5.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0366 -5.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4966 -4.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 -4.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1463 -4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 -3.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 -3.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 -2.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -2.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 -3.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 -4.1348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 -4.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 -5.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -6.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -6.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 -5.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 -4.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 -2.2639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 -2.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 -1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 -0.8607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 -2.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -3.6671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 -3.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3869 -5.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 14 27 1 0 0 0 0 22 27 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 28 39 2 0 0 0 0 7 40 2 0 0 0 0 2 40 1 0 0 0 0 M END > 2,615 > NCCN(CCN)CCNC(=O)c1cccc2c(NCCCCNc3nc(N)nc(N)n3)c3ccccc3nc12 > 546.68 > 0.59 > 12 > 7 > 4 > 15 $$$$ Mrv2206 07082205062D 48 52 0 0 0 0 999 V2000 -10.0026 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8984 -3.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4504 -4.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -5.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2309 -4.9455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 14 27 1 0 0 0 0 22 27 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 38 42 1 0 0 0 0 36 43 2 0 0 0 0 32 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 28 47 2 0 0 0 0 7 48 2 0 0 0 0 2 48 1 0 0 0 0 M END > 2,616 > NCCN(CCNC(=O)Cc1c[nH]cn1)CCNC(=O)c1cccc2c(NCCCCNc3nc(N)nc(N)n3)c3ccccc3nc12 > 654.78 > 0.51 > 13 > 8 > 5 > 18 $$$$ Mrv2206 07082205062D 38 40 0 0 0 0 999 V2000 -3.5724 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 27 34 1 0 0 0 0 4 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 2 38 1 0 0 0 0 M CHG 4 12 1 20 1 28 1 34 1 M END > 2,617 > Nc1nc(N)nc(NCCCCNC(=[NH2+])c2ccc(cc2)C(=[NH2+])NCCCCNc2[nH+]c(N)nc(N)[nH+]2)n1 > 526.66 > 0.60 > 12 > 12 > 3 > 14 $$$$ Mrv2206 07082205062D 50 53 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 34 47 2 0 0 0 0 30 48 2 0 0 0 0 23 49 2 0 0 0 0 22 50 2 0 0 0 0 18 50 1 0 0 0 0 M CHG 1 2 1 M END > 2,618 > C[n+]1c(-c2cccc(c2)C(=O)NCCCCCC(=O)NCCC(=O)NC(CCCNC(N)=N)C(O)=O)c2cc(N)ccc2c2ccc(N)cc12 > 684.82 > -5.26 > 10 > 9 > 4 > 17 $$$$ Mrv2206 07082205062D 51 54 0 0 0 0 999 V2000 15.7184 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 21 35 1 0 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 22 37 1 0 0 0 0 20 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 18 40 1 0 0 0 0 17 41 2 0 0 0 0 10 42 2 0 0 0 0 6 43 2 0 0 0 0 4 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 3 51 2 0 0 0 0 M CHG 1 22 1 M END > 2,619 > COC(=O)C(CCCNC(N)=N)NC(=O)CCNC(=O)CCCCCNC(=O)c1cccc(c1)-c1[n+](C)c2cc(N)ccc2c2ccc(N)cc12 > 698.85 > -3.84 > 9 > 8 > 4 > 18 $$$$ Mrv2206 07082205062D 40 41 0 0 1 0 999 V2000 4.3776 13.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 13.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 12.2180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 11.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 11.0033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 10.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 10.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 9.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 8.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 8.0017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 8.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 7.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 6.6454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 6.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 5.8316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1746 5.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 5.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 4.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 4.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 5.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 7.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 7.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8158 6.7810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6380 6.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1078 6.1707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9300 6.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3999 5.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2221 5.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6919 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5141 5.0178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 5.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 7.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 8.8154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 8.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 9.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 10.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 11.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 12.1740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 13.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 21 1 1 0 0 0 14 22 2 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 32 1 6 0 0 0 25 33 2 0 0 0 0 11 34 2 0 0 0 0 9 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 7 37 1 0 0 0 0 6 38 2 0 0 0 0 38 39 1 0 0 0 0 4 39 1 0 0 0 0 2 40 2 0 0 0 0 M END > 2,620 > CC(=O)Nc1nc(cs1)-c1cccc(NC(=O)C(CNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN)c1 > 575.73 > -2.48 > 9 > 8 > 2 > 17 $$$$ Mrv2206 07082205062D 44 45 0 0 1 0 999 V2000 -7.2324 -5.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5650 -6.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8113 -5.7539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1439 -6.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 -5.9839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 -6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 -5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 -5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -5.2224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -3.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 -3.0789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6368 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5243 -2.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5243 -0.9355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -2.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 -4.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 -3.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 -3.0789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1382 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6132 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0257 -0.9355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0257 -2.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -2.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 -4.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -5.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 -7.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1439 -7.0638 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6512 -6.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 15 23 1 6 0 0 0 14 24 2 0 0 0 0 12 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 28 36 1 1 0 0 0 27 37 2 0 0 0 0 11 38 2 0 0 0 0 9 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 7 41 1 0 0 0 0 6 42 2 0 0 0 0 42 43 1 0 0 0 0 4 43 1 0 0 0 0 2 44 2 0 0 0 0 M END > 2,621 > CC(=O)Nc1nc(cs1)-c1cccc(NC(=O)C(CNC(=O)[C@@H](N)CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)c1 > 631.76 > -3.59 > 13 > 12 > 2 > 17 $$$$ Mrv2206 07082205062D 36 40 0 0 0 0 999 V2000 -9.2881 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 25 31 1 0 0 0 0 28 32 2 0 0 0 0 26 33 2 0 0 0 0 21 33 1 0 0 0 0 18 34 1 0 0 0 0 34 35 2 0 0 0 0 15 35 1 0 0 0 0 12 36 2 0 0 0 0 7 36 1 0 0 0 0 M END > 2,622 > CC1Cc2c(N)nc(NCc3ccc(CNc4nc(N)c5CC(C)C(=O)Nc5n4)cc3)nc2NC1=O > 488.56 > 2.77 > 10 > 6 > 5 > 6 $$$$ Mrv2206 07082205062D 38 42 0 0 1 0 999 V2000 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5282 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0585 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -0.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 1.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 8 7 1 0 0 0 0 8 9 1 6 0 0 0 10 9 1 1 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 6 0 0 0 14 12 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 10 18 1 0 0 0 0 8 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 20 24 1 6 0 0 0 20 25 1 0 0 0 0 7 26 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 30 37 1 0 0 0 0 2 37 1 0 0 0 0 29 38 2 0 0 0 0 M END > 2,623 > COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O > 527.53 > 1.36 > 11 > 5 > 5 > 4 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -3.7445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -3.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -4.4120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 -4.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 -4.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 -5.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 -6.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 -6.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5082 -5.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 -5.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8136 -6.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 -4.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -2.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 13 20 1 0 0 0 0 10 21 1 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 M END > 2,624 > COc1ccc(cc1)-c1cnc(NCc2cccc(OC)c2)n1C > 323.40 > 3.21 > 4 > 1 > 3 > 6 $$$$ Mrv2206 07082205062D 22 25 0 0 0 0 999 V2000 -0.4012 -2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 0.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 1.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 0.7541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 M END > 2,625 > Cc1ccc2nc([nH]c2c1)C1=C(N)N(CC1=O)C1CCCC1 > 296.37 > 2.99 > 4 > 2 > 4 > 2 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 5.1890 5.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 4.7111 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7779 5.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 3.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 3.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 2.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 -0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 2.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 0.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 2.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 7 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 M CHG 1 2 1 M END > 2,626 > C[NH+](C)CCOc1cc2C(=O)c3ccccc3-c2c2ccccc12 > 318.39 > 3.96 > 2 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 -0.4705 -5.4194 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 -4.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5914 -4.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -4.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5127 -3.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -3.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 -2.2451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 -2.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 -3.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -2.2451 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9529 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 -2.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -2.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 -3.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 -3.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -2.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 -2.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 -1.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 -1.3949 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 20 26 1 0 0 0 0 M CHG 1 13 1 M END > 2,627 > OC(C[NH2+]CC1CCCO1)Cn1c2ccc(Br)cc2c2cc(Br)ccc12 > 483.22 > 4.28 > 2 > 2 > 4 > 6 $$$$ Mrv2206 07082205062D 23 25 0 0 0 0 999 V2000 -0.7145 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -10.3125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 12 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 M CHG 1 16 1 M END > 2,628 > Fc1nc(N2CC[NH2+]CC2)c(F)c(Sc2ccc(Cl)cc2)c1F > 360.80 > 4.54 > 2 > 1 > 3 > 3 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 5.4931 1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -0.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 0.9577 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5238 1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 2.8570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 3.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 4.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 2.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 3.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 15 23 2 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 7 24 1 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 2 0 0 0 0 2 27 1 0 0 0 0 M CHG 1 15 1 M END > 2,629 > CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1 > 362.50 > 0.37 > 2 > 2 > 4 > 5 $$$$ Mrv2206 07082205062D 21 24 0 0 0 0 999 V2000 5.4931 1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -0.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 0.9577 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5238 1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 M CHG 1 15 1 M END > 2,630 > Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+](C)ccc12 > 277.35 > -0.36 > 1 > 2 > 4 > 0 $$$$ Mrv2206 07082205062D 21 24 0 0 0 0 999 V2000 2.8119 1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 0.9577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 -0.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 13 21 1 0 0 0 0 M END > 2,631 > COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1 > 276.34 > 3.73 > 2 > 1 > 4 > 1 $$$$ Mrv2206 07082205062D 29 32 0 0 0 0 999 V2000 -1.8659 -1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 2.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 2.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 9 19 2 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 3 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 21 29 1 0 0 0 0 M END > 2,632 > CC(=O)c1ccc(cc1)-c1ccc2oc(cc2c1)C(=O)c1cc(O)c(O)c(O)c1 > 388.38 > 3.81 > 5 > 3 > 4 > 4 $$$$ Mrv2206 07082205062D 30 33 0 0 0 0 999 V2000 2.7845 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9481 0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5356 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 -0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 2.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 4.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 4.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 20 28 1 0 0 0 0 19 29 2 0 0 0 0 18 30 2 0 0 0 0 13 30 1 0 0 0 0 M END > 2,633 > Oc1cc(cc(O)c1O)C(=O)c1cc2cc(ccc2o1)C(=O)NCCN1CCCC1 > 410.43 > 1.04 > 6 > 4 > 4 > 6 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 6.2102 4.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 5.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 6.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 7.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 6.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 21 1 0 0 0 0 M END > 2,634 > O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1 > 285.34 > 2.78 > 3 > 0 > 3 > 3 $$$$ Mrv2206 07082205062D 32 36 0 0 0 0 999 V2000 1.1270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 12 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 23 30 1 0 0 0 0 22 31 2 0 0 0 0 21 32 2 0 0 0 0 10 32 1 0 0 0 0 M END > 2,635 > COc1ccc(cc1)C(=O)c1nc2c3ccccc3oc(=O)c2c(-c2ccccc2)c1N > 422.44 > 5.43 > 5 > 1 > 5 > 4 $$$$ Mrv2206 07082205062D 33 37 0 0 0 0 999 V2000 1.1270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 13 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 24 31 1 0 0 0 0 23 32 2 0 0 0 0 22 33 2 0 0 0 0 11 33 1 0 0 0 0 M END > 2,636 > COc1ccc(cc1)C(=O)c1nc2c3cc(Br)ccc3oc(=O)c2c(-c2ccccc2)c1N > 501.34 > 6.20 > 5 > 1 > 5 > 4 $$$$ Mrv2206 07082205062D 38 42 0 0 0 0 999 V2000 -2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 8.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.0013 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 27 32 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 26 36 1 0 0 0 0 22 37 2 0 0 0 0 21 38 2 0 0 0 0 17 38 1 0 0 0 0 M CHG 2 9 1 33 1 M END > 2,637 > C[n+]1ccc(\C=N\NC(=O)c2cccc(n2)C(=O)N\N=C\c2cc[n+](C)c3ccccc23)c2ccccc12 > 503.56 > -4.78 > 5 > 2 > 5 > 6 $$$$ Mrv2206 07082205062D 46 52 0 0 0 0 999 V2000 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 19 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 13 23 1 0 0 0 0 9 24 2 0 0 0 0 8 25 1 0 0 0 0 25 26 2 0 0 0 0 6 27 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 3 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 36 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 41 46 1 0 0 0 0 M CHG 2 20 1 39 1 M END > 2,638 > C[n+]1ccc(\C=N\NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)N\N=C\c2cc[n+](C)c3ccccc23)c2ccccc12 > 604.67 > -3.24 > 6 > 2 > 7 > 6 $$$$ Mrv2206 07082205062D 26 29 0 0 0 0 999 V2000 -1.8903 -4.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -3.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -2.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -3.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -2.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -1.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 -2.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6709 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 -4.3914 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0802 -4.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 11 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 8 25 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 3 26 1 0 0 0 0 M CHG 1 23 1 M END > 2,639 > COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4cc3-c2cc1OC > 352.41 > -1.22 > 4 > 0 > 4 > 4 $$$$ Mrv2206 07082205062D 35 40 0 0 0 0 999 V2000 -4.4002 -5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 -4.4305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4558 -4.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 -3.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -3.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 -4.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 -4.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 -3.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -3.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -3.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 -3.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -2.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 -2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 -2.8671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -3.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 -2.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 -2.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -3.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 -4.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 -4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 -4.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 -4.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 -4.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 -5.2936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 -5.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -6.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 -6.6295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 -7.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -7.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 -6.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 -6.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 -3.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -4.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 16 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 33 1 0 0 0 0 14 34 1 0 0 0 0 25 34 1 0 0 0 0 34 35 2 0 0 0 0 11 35 1 0 0 0 0 M END > 2,640 > CSc1ccc(\C=C\c2ccc3nc4c5ccccc5oc4c(NCCN4CCCC4)c3c2)cc1 > 479.64 > 6.56 > 3 > 1 > 6 > 7 $$$$ Mrv2206 07082205062D 37 42 0 0 0 0 999 V2000 -4.4002 -5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 -4.4305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4558 -4.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 -3.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -3.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 -4.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 -4.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 -3.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -3.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -3.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 -3.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -2.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 -2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 -2.8671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -3.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 -2.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 -2.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -3.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 -4.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 -4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 -4.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 -4.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 -4.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 -5.2936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 -5.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -6.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 -6.6295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -7.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 -7.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 -7.1567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 -7.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 -6.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 -6.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 -3.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -4.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 22 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 16 24 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 14 36 1 0 0 0 0 25 36 1 0 0 0 0 36 37 2 0 0 0 0 11 37 1 0 0 0 0 M END > 2,641 > CSc1ccc(\C=C\c2ccc3nc4c5ccccc5oc4c(NCCN4CCN(C)CC4)c3c2)cc1 > 508.68 > 6.00 > 4 > 1 > 6 > 7 $$$$ Mrv2206 07082205062D 22 24 0 0 0 0 999 V2000 -3.8837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8838 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 12 22 1 0 0 0 0 M CHG 1 13 1 M END > 2,642 > CCN(CC)c1ccc(cc1)-c1sc2cc(C)ccc2[n+]1C > 311.47 > 1.08 > 1 > 0 > 3 > 4 $$$$ Mrv2206 07082205062D 52 57 0 0 0 0 999 V2000 -13.7100 4.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9955 3.9966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2811 4.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5666 3.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5666 3.1716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2811 2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9955 3.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8521 2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1376 3.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4232 2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4232 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1376 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8521 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6386 1.6791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1536 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9161 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6786 2.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9161 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 2.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7854 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 6.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 2.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 4.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 4.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 4.9886 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9316 5.4011 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.9303 5.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5391 3.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6386 3.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 32 37 2 0 0 0 0 24 37 1 0 0 0 0 31 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 2 0 0 0 0 42 50 2 0 0 0 0 23 51 2 0 0 0 0 18 51 1 0 0 0 0 15 52 1 0 0 0 0 10 52 1 0 0 0 0 M CHG 2 48 1 49 -1 M END > 2,643 > CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2[nH]c(nc2c1)-c1cc(c(OCCCC(=O)NCCCN=[N+]=[N-])c(c1)C(C)(C)C)C(C)(C)C > 704.92 > 7.09 > 8 > 3 > 6 > 14 $$$$ Mrv2206 07082205062D 21 23 0 0 0 0 999 V2000 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 3 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 15 21 1 0 0 0 0 M END > 2,645 > CS\C(=N/c1ccc(Cl)cc1)N1CC=Cc2ccccc12 > 314.83 > 5.78 > 2 > 0 > 3 > 2 $$$$ Mrv2206 07082205062D 19 21 0 0 0 0 999 V2000 0.0000 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 M END > 2,646 > Fc1ccc2nncc(SCc3ccccc3)c2c1 > 270.33 > 3.54 > 2 > 0 > 3 > 3 $$$$ Mrv2206 07082205062D 18 20 0 0 0 0 999 V2000 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 M END > 2,647 > Cc1cc2ccccc2nc1-c1ccccc1F > 237.28 > 4.82 > 1 > 0 > 3 > 1 $$$$ Mrv2206 07082205062D 36 40 0 0 0 0 999 V2000 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -1.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -1.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 -2.1964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 -2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 -2.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -3.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 -2.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 9 21 1 0 0 0 0 7 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 24 31 1 0 0 0 0 23 32 2 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 33 34 2 0 0 0 0 3 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 2,648 > COc1cc2nc(nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC)N1CCCN(C)CC1 > 490.65 > 3.62 > 8 > 1 > 5 > 7 $$$$ Mrv2206 07082205062D 40 46 0 0 0 0 999 V2000 3.6340 -7.9443 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3485 -7.5318 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0630 -7.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 -7.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 -7.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 -7.5318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 -7.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7055 -7.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1904 -8.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0154 -8.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4279 -7.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2529 -7.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6654 -8.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4904 -8.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9753 -7.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7599 -7.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4744 -7.5318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1889 -7.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9033 -7.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6178 -7.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6178 -8.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3323 -9.1818 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 18.0468 -8.7693 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.3323 -10.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9033 -9.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1889 -8.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4744 -9.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7599 -8.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9753 -9.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7204 -6.9047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2529 -9.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4279 -9.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7055 -9.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9604 -9.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 -8.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 -9.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 -8.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 -9.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 -8.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 -6.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 21 25 2 0 0 0 0 18 26 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 16 28 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 14 29 1 0 0 0 0 15 30 2 0 0 0 0 13 31 1 0 0 0 0 31 32 2 0 0 0 0 10 32 1 0 0 0 0 9 33 1 0 0 0 0 33 34 2 0 0 0 0 7 35 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 5 37 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 3 39 1 0 0 0 0 2 40 2 0 0 0 0 M CHG 4 1 -1 2 1 22 1 23 -1 M END > 2,649 > [O-][N+](=O)c1ccc2NC3=C(Nc2c1)OC(C3=O)c1ccc(cc1)C1OC2=C(Nc3ccc(cc3N2)[N+]([O-])=O)C1=O > 540.45 > 3.26 > 12 > 4 > 7 > 4 $$$$ Mrv2206 07082205062D 37 42 0 0 0 0 999 V2000 -2.5728 -4.2228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -6.3663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -7.0807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -7.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -8.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -9.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -9.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -9.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -9.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -8.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -7.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2853 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6978 -5.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6978 -7.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -4.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -5.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 -5.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -6.3192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -6.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -4.9843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -6.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -6.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 5 21 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 31 37 1 0 0 0 0 M END > 2,650 > Nc1cc2c(nc1N1CCN(CC1)c1nc3ccccc3s1)n(Cc1ccccn1)cc(C(O)=O)c2=O > 513.58 > 3.16 > 10 > 2 > 6 > 5 $$$$ Mrv2206 07082205062D 38 43 0 0 0 0 999 V2000 -2.5728 -4.2228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -6.3663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -7.0807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -7.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -8.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -9.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -9.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -9.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -10.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -10.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -9.9386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -7.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2853 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6978 -5.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6978 -7.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -4.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -5.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 -5.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -6.3192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -6.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -4.9843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -6.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -6.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 5 22 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 30 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 32 38 1 0 0 0 0 M END > 2,651 > Nc1cc2c(nc1N1CCN(CC1)c1nc3ccccc3s1)n(CCc1ccccn1)cc(C(O)=O)c2=O > 527.60 > 3.30 > 10 > 2 > 6 > 6 $$$$ Mrv2206 07082205062D 44 50 0 0 0 0 999 V2000 -2.5728 -4.2228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -6.3663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -7.0807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -7.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -8.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -9.2241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -9.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -9.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -10.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -11.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -11.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -12.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -12.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -12.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -12.0820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -10.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -9.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -7.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2853 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6978 -5.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6978 -7.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -4.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -5.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 -5.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -6.3192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -6.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -4.9843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -6.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -6.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 9 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 5 28 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 36 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 38 44 1 0 0 0 0 M END > 2,652 > Nc1cc2c(nc1N1CCN(CC1)c1nc3ccccc3s1)n(CCN1CCN(CC1)c1ccccn1)cc(C(O)=O)c2=O > 611.73 > 2.44 > 12 > 2 > 7 > 7 $$$$ Mrv2206 07082205062D 45 51 0 0 0 0 999 V2000 -2.5728 -4.2228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -6.3663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -7.0807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -7.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -8.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -9.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -9.9386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -10.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -11.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -11.3676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -12.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -12.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -13.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2853 -13.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6978 -12.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2853 -12.0820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -10.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -9.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -7.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2853 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6978 -5.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6978 -7.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0478 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -4.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -5.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -4.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -6.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 -5.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 -5.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -6.3192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -6.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -4.9843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -6.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -6.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 10 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 5 29 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 37 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 39 45 1 0 0 0 0 M END > 2,653 > Nc1cc2c(nc1N1CCN(CC1)c1nc3ccccc3s1)n(CCCN1CCN(CC1)c1ccccn1)cc(C(O)=O)c2=O > 625.75 > 2.46 > 12 > 2 > 7 > 8 $$$$ Mrv2206 07082205062D 46 50 0 0 0 0 999 V2000 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 2 0 0 0 0 35 43 1 0 0 0 0 32 44 2 0 0 0 0 30 45 1 0 0 0 0 45 46 2 0 0 0 0 27 46 1 0 0 0 0 M CHG 2 17 1 18 -1 M END > 2,654 > CN(C)c1ccc(\C=C\C(=O)Nc2ccc(CNc3nc4ccc(cc4nc3NCCCN3CCN(C)CC3)[N+]([O-])=O)cc2)cc1 > 623.76 > 4.73 > 10 > 3 > 5 > 13 $$$$ Mrv2206 07082205062D 31 33 0 0 0 0 999 V2000 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 25 31 1 0 0 0 0 M CHG 2 13 1 14 -1 M END > 2,655 > CN(C)CCCNc1nc2cc(ccc2nc1NCCCN1CCN(C)CC1)[N+]([O-])=O > 430.56 > 1.38 > 9 > 2 > 3 > 11 $$$$ Mrv2206 07082205062D 44 48 0 0 1 0 999 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4707 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8832 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6902 -2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7764 -2.8295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0228 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6103 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8033 -3.7080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.3033 -1.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 34 41 1 0 0 0 0 37 42 2 0 0 0 0 29 43 2 0 0 0 0 2 44 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > 2,656 > CN(C)CCCNc1nc2cc(ccc2nc1NCc1ccc(NC(=O)CCCC[C@H]2SCC3NC(=O)NC23)cc1)[N+]([O-])=O > 621.76 > 2.96 > 9 > 5 > 5 > 15 $$$$ Mrv2206 07082205062D 48 53 0 0 0 0 999 V2000 -2.3466 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -3.5528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 -2.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 -2.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 -3.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -2.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 -1.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 -0.0713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 1.3264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0522 2.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 3.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 4.1218 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0943 4.9065 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1562 3.9503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 3.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 3.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 1.6695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 0.2718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -1.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 -2.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 -1.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 -1.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0399 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2949 -0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1018 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3568 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8719 1.5268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3568 2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1414 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9260 2.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1414 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9260 0.8593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4110 1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2360 1.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 -2.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8121 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 -0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 37 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 41 44 1 0 0 0 0 44 45 2 0 0 0 0 32 46 2 0 0 0 0 30 47 1 0 0 0 0 47 48 2 0 0 0 0 27 48 1 0 0 0 0 M CHG 2 17 1 18 -1 M END > 2,657 > CN1CCN(CCCNc2nc3cc(ccc3nc2NCc2ccc(NC(=O)CCCCC3SCC4NC(=O)NC34)cc2)[N+]([O-])=O)CC1 > 676.84 > 2.80 > 10 > 5 > 6 > 15 $$$$ Mrv2206 07082205062D 29 32 0 0 1 0 999 V2000 0.5303 -3.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -2.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -2.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -0.6320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3275 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 0.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9672 1.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5803 2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2447 3.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 3.1627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 1.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 1.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 -0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 11 22 1 0 0 0 0 9 23 2 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 5 29 1 0 0 0 0 M END > 2,658 > CCCC[C@H]1CCCCCCc2[nH]c(\C=C3/N=CC(=C3OC)c3ccc[nH]3)cc12 > 391.56 > 5.34 > 2 > 2 > 4 > 6 $$$$ Mrv2206 07082205062D 24 27 0 0 0 0 999 V2000 -5.5486 -1.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1361 -1.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4717 -0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9448 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 -0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 0.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 -0.9430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 13 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 8 23 1 0 0 0 0 6 24 1 0 0 0 0 2 24 1 0 0 0 0 M END > 2,659 > COC1=C(C=N\C1=C/c1[nH]c(C)cc1C)c1cc2ccccc2[nH]1 > 317.39 > 2.90 > 2 > 2 > 4 > 3 $$$$ Mrv2206 07082205062D 24 26 0 0 0 0 999 V2000 1.8174 -4.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -5.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 -6.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -6.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 -6.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -6.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1485 -6.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 -6.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 -6.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0151 -5.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 -5.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -5.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -5.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 -5.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 -5.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 -4.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 -4.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 -4.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 -4.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -3.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 -3.4647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 -4.5043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -5.1557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 12 23 1 0 0 0 0 10 24 1 0 0 0 0 2 24 1 0 0 0 0 M END > 2,660 > CCCCCc1cc(\C=C2/N=CC(=C2OC)c2ccc[nH]2)[nH]c1C > 323.44 > 3.66 > 2 > 2 > 3 > 7 $$$$ Mrv2206 07082205062D 27 30 0 0 0 0 999 V2000 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 7 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 5 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > 2,661 > Cc1cc2nc3c(nc(=O)[nH]c3=O)n(CCCc3ccccc3)c2cc1C > 360.42 > 4.12 > 5 > 1 > 4 > 4 $$$$ Mrv2206 07082205062D 31 35 0 0 0 0 999 V2000 -2.0498 4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 3.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 3.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1748 3.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9998 3.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 2.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 3.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 3.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 3.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 3.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 2.3518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 2.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 2.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 2.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 1.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 19 27 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 17 28 1 0 0 0 0 16 29 2 0 0 0 0 29 30 1 0 0 0 0 13 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > 2,662 > CCc1nc(C)cn2nc(cc12)-c1cc(=O)n2cc(cc(C)c2n1)C1CCN(C)CC1 > 416.53 > 2.11 > 5 > 0 > 5 > 3 $$$$ Mrv2206 07082205062D 48 54 0 0 0 0 999 V2000 5.6091 -1.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -1.7116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 -5.4965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4505 -6.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 -6.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 -5.4965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 0.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 2.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 3.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 3.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 2.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6966 4.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5036 4.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9161 3.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3640 3.3153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 20 30 1 0 0 0 0 18 31 2 0 0 0 0 17 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 40 44 1 0 0 0 0 39 45 1 0 0 0 0 45 46 2 0 0 0 0 36 46 1 0 0 0 0 34 47 2 0 0 0 0 33 48 2 0 0 0 0 15 48 1 0 0 0 0 M END > 2,663 > O=C(Nc1ccc(cc1)C1=NCCN1)c1cc(cc(c1)C(=O)Nc1ccc(cc1)C1=NCCN1)C(=O)Nc1ccc(cc1)C1=NCCN1 > 639.72 > 3.00 > 9 > 6 > 7 > 9 $$$$ Mrv2206 07082205062D 40 45 0 0 0 0 999 V2000 -7.7525 -2.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7525 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -6.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -7.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -7.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -7.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -7.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -9.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -9.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 -10.4465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 -11.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 -11.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 -10.4465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -6.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -6.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4669 -4.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1814 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8959 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6104 -3.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3248 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4111 -5.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2180 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6305 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0785 -3.8510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6104 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8959 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1814 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 17 23 2 0 0 0 0 13 23 1 0 0 0 0 11 24 2 0 0 0 0 10 25 1 0 0 0 0 25 26 2 0 0 0 0 7 26 1 0 0 0 0 6 27 1 0 0 0 0 27 28 2 0 0 0 0 3 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 33 37 1 0 0 0 0 32 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 30 40 1 0 0 0 0 M END > 2,664 > O=C(Nc1cccc(c1)C1=NCCN1)c1ccc(cc1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C1=NCCN1 > 528.62 > 4.30 > 6 > 4 > 6 > 7 $$$$ Mrv2206 07082205062D 27 29 0 0 0 0 999 V2000 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -5.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -6.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -6.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -5.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -5.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 4 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 M END > 2,665 > Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)C(\C=C)=C2\CNN=C2N)c1 > 365.41 > 3.20 > 4 > 4 > 3 > 4 $$$$