57415624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 24 26 26 26 25 9 12 32 8 21 9 21 20 22 8 9 11 10 13 14 10 27 14 30 15 28 29 16 17 31 18 19 20 33 22 34 23 35 24 36 26 37 38 25 39 25 40 41 42 43 1 1 1 1 1 2 2 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7.8649 2.2307 -1.1974 1.2037 -6.5938 -0.1899 -2.7188 -1.3175 1.0475 -2.5735 -0.3276 3.5343 -4.0408 -1.5948 4.5869 -5.1097 -4.247 5.1037 5.0472 -6.355 0.0565 -5.5308 6.0809 6.0244 6.5412 -7.5253 -3.4392 3.6932 3.6547 0.5224 -1.6573 2.1573 -5.0028 -3.465 4.7517 4.651 0.1465 -5.7462 6.4728 6.372 -7.354 -8.4375 -7.6936 -3.032 0.7914 3.1087 2.9078 -1.9487 0.9331 -0.2222 1.7697 1.5709 1.168 -0.4655 1.3707 -0.8105 -1.0401 0.2996 -0.1311 -2.0583 -0.2517 -0.1426 -0.738 3.6048 -2.579 -1.2446 -1.1355 -1.6866 -0.0384 1.8258 1.9753 2.0512 -1.1393 -2.1232 -0.1233 0.8307 -2.6288 0.0831 0.2777 4.6841 -3.5456 -1.6639 -1.469 0.1344 -0.6354 0.9228 -0.2467 0.0575 0.1506 0.116 0.1105 0.0909 0.0979 0.1233 0.0891 0.1261 0.0625 0.0536 0.1025 0.0661 -0.0194 -0.4713 0.6803 1.1532 -1.2597 -0.4416 0.1456 0.6586 1.0854 -1.3276 -0.1549 -1.0485 0.1833 0.9558 -0.7993 0.0171 0.0111 0.4902 -0.9625 1.1695 2.1254 -2.1803 0.1678 1.102 2.0085 -2.302 -2.1157 -0.9454 -0.5525 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036C17C800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.8986 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.843 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.09 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1140.257 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.6 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 15 6 8 22 17 18 14 21 12 4 7 9 19 2 10 16 3 11 5 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 3