57415624 -OEChem-04262408113D 43 46 0 0 0 0 0 0 0999 V2000 7.8649 -3.0320 -0.2467 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 0.7914 0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 3.1087 0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 2.9078 0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5938 -1.9487 0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 0.9331 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 -0.2222 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 1.7697 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 1.5709 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 1.1680 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 -0.4655 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 1.3707 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 -0.8105 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 -1.0401 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 0.2996 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1097 -0.1311 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -2.0583 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 -0.2517 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0472 -0.1426 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3550 -0.7380 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 3.6048 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5308 -2.5790 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0809 -1.2446 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 -1.1355 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 -1.6866 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5253 -0.0384 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 1.8258 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6932 1.9753 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 2.0512 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 -1.1393 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -2.1232 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 -0.1233 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0028 0.8307 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -2.6288 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 0.0831 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 0.2777 -2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 4.6841 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7462 -3.5456 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4728 -1.6639 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3720 -1.4690 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3540 0.1344 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4375 -0.6354 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6936 0.9228 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 32 1 0 0 0 0 3 8 1 0 0 0 0 3 21 2 0 0 0 0 4 9 2 0 0 0 0 4 21 1 0 0 0 0 5 20 2 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 26 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 57415624 > 0.8 > 1 20 15 6 8 22 17 18 14 21 12 4 7 9 19 2 10 16 3 11 5 13 > 35 1 -0.11 10 -0.15 11 -0.15 12 0.51 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 0.17 21 0.47 22 0.16 23 -0.15 24 -0.15 25 0.11 26 0.14 27 0.15 3 -0.62 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.62 8 0.31 9 0.41 > 4 > 9 1 1 hydrophobe 1 2 donor 1 5 acceptor 3 2 4 9 cation 3 3 4 21 cation 6 15 18 19 23 24 25 rings 6 3 4 6 8 9 21 rings 6 5 13 16 17 20 22 rings 6 6 7 8 10 11 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 036C17C800000001 > 91.8986 > 45.843 > 10 15 11095881579407418687 10050765 1 18410575093486408352 10411042 1 18411420622048321561 10917259 69 18197495113892371281 10981352 41 17704071781451154534 11273773 46 18335416825238967695 11408170 108 17346606235903369887 11578080 2 16589969557244666055 117089 54 18126575514278571678 12120059 9 18269814541156103159 12166972 35 17894634772699946060 12342043 65 17917149382861728418 12422481 6 17346886653842741748 12760667 363 18411981351466168883 12895836 83 9223224140046276556 13533116 47 18130506448108054664 13685833 64 18413107269064590170 13782708 43 17846778520220851543 13862211 1 18412263938839409185 14216079 64 18342738507243132239 14347332 77 18334574595221460660 14420673 8 18408042935914205235 14866123 147 18340776923213601833 14931854 50 17821728304351846298 15042514 8 18339924822760199568 15131766 46 15767493279662642816 15183329 4 18113054926252297147 15188451 53 18272930493116558610 15510800 12 18130511825834390510 15519825 34 15051432956049425031 17492 89 18410576155107169068 20028762 73 18343865524216466582 2026 5 18342455963548403439 21130935 74 18198344164280118363 21267235 1 18409732858777386130 21279426 13 18261667169037365605 21304304 249 18341895173868092902 21585481 104 16660645107525088286 21639891 77 17917144988198608568 21682296 61 18412830217941331963 21792938 131 18115856430520339586 22224240 67 9727635008137141189 23522609 53 18050605977510857064 23559900 14 18265046015604040401 2748736 6 9439408990865681378 3004659 81 18040715883555978086 3103668 31 18115580445044959717 32027 91 18341609386495634131 335352 9 18409164437995699749 3383291 50 18408882945259781010 3472631 163 8862935092194521986 3633792 109 17385447618331208684 4107672 100 17313377895363717917 4340502 62 14261359063031852892 437815 12 18411135861811720717 439807 62 18335704910391983686 465052 167 18342744056662352838 5104073 3 18202567289057031696 5718773 13 18411982421688959862 5758199 1 7997973496763810181 59755656 215 18335699425381175567 6138700 20 18409166602068717219 636775 8 18339933632692841230 77188 2 18411702123027581160 7970288 3 18409729577829138586 86090 222 16988023630029027326 > 521.09 21.43 3.4 0.95 8.18 1.65 -0.09 -21.78 -3.25 0.6 0.41 0.73 -0.24 0.83 > 1140.257 > 289.6 > 2 5 10 $$$$