785019 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 16 8 7 7 7 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 2 2 3 3 3 4 4 5 5 6 6 7 7 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 20 20 20 8 12 9 20 6 8 21 7 8 18 19 9 11 10 12 13 16 17 14 22 23 15 24 15 25 26 18 27 19 28 29 30 31 32 33 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 2 2 1 1 1 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 0.3161 -4.3369 -1.6638 0.559 5.2739 -2.4138 1.8291 -0.3096 -3.7375 2.9968 -1.8189 1.899 -4.4663 -2.5477 -3.8714 4.1419 2.9904 5.2436 4.1436 -4.2274 -2.2483 -0.8074 2.7598 -5.4985 -2.088 -4.4396 4.2028 2.1224 6.1594 4.19 -4.711 -3.178 -4.7356 2.8503 1.1519 1.1109 0.3626 -1.4342 -0.0774 0.8996 1.301 -0.0344 0.108 -1.3019 2.2332 -1.2162 -2.4837 -2.4407 0.702 -1.257 -0.1054 -1.9768 1.6084 1.9395 -1.3851 2.8726 -1.1907 -3.4368 -3.3606 1.7573 -1.7632 0.3086 -3.0437 0.9034 1.7431 2.5735 0.8194 -0.4196 0.459 0.1599 -0.527 0.3199 0.2403 0.445 -0.1178 -0.0204 0.6233 0.5845 -0.2516 0.4892 0.0518 -0.5412 0.2469 -0.7743 -0.0215 -1.7659 0.5403 1.006 0.7231 -0.5907 0.7343 -0.0503 -0.7853 0.6573 -1.1834 0.1709 -2.4495 -2.0465 -1.8426 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000BFA7B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3868 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18342184310839397814 107951 10 17313108506203802355 10803635 8 18114176393694881135 10835480 77 18412255160269959496 11796584 16 18336544928506146382 12363563 72 18201731655892655700 12403259 226 18267862964304471649 12553582 1 18341056228888351936 12555020 224 18339354176578214247 12596602 18 13470394553269835374 12788726 201 18126279740463357640 12892183 10 11527946751127515444 13134695 92 17560794489385811601 13533116 47 18057043734429200811 13544592 145 18409439280957777901 14251757 5 18334577919162085915 14576447 43 18410862070900579366 14790565 3 17835245545569253425 14866123 147 17911527493192140217 15099037 51 18410290272929419365 15188451 53 14620495827662747573 15196674 1 18411140251094256442 15352361 1 18413674616885414850 15880784 105 16128361684374315134 17349148 13 16558751251786312093 17492 89 18125438867730193911 17870717 6 18411709763725888967 18222031 100 17275099518649670236 200 152 17704070689875151033 20261772 1 17632858650771282150 20281475 54 18412834598396686368 20374829 77 18410290298530437770 20403669 9 18272379680182033966 20645477 70 18059579139117271444 20671657 53 18271814552585189585 20693207 138 18337388348192476213 20871999 31 18186801395904384087 21065201 7 18188762959192782545 21250096 35 18343303673615722186 21267235 1 18339934804443309723 21315764 371 15410311304929716990 221357 26 18337387244755087539 221490 88 18266184018142822938 2215653 11 18413100672031805463 22393880 68 18333724732472543314 23402539 116 18129944468569276585 23403322 49 18341334465407109867 23559900 14 18341324561355203776 2871803 45 18407762538826352394 3004659 81 18260267422052789666 314173 41 18340775917911010112 335352 9 18413110542046142493 339767 52 18342730793967184634 3421961 26 18200031875514976416 350125 39 18407761426846248851 4214541 1 18408605863896443567 44062 13 18410290333138466287 46194498 28 17750515259391705893 4921388 177 16516258443108985267 5104073 3 18272373096012552432 5283173 99 18261669281707991068 59755656 520 18339641145461986397 9709674 26 18193273229020629035 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 394.63 11.36 2.92 0.96 3.91 0.16 -0.26 -4.93 -3.81 -0.84 0.47 -0.48 0.38 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 849.091 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 71 62 18 50 42 17 20 68 70 55 8 48 72 15 25 73 32 38 65 34 22 67 51 52 40 26 24 54 31 63 29 10 14 41 37 69 33 12 46 43 16 9 53 19 11 49 5 64 47 28 56 6 30 60 59 45 58 23 66 13 36 27 35 7 39 61 2 44 57 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.08 10 0.05 11 -0.15 12 -0.11 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 0.16 2 -0.36 20 0.28 21 0.4 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.58 30 0.15 4 -0.57 5 -0.62 6 0.1 7 0.17 8 0.46 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 3 donor 1 5 acceptor 3 3 4 8 cation 5 1 4 7 8 12 rings 6 5 10 16 17 18 19 rings 6 6 9 11 13 14 15 rings 20 0 0 0 0 0 0 0 1 2