49790741 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 44 45 46 47 17 8 8 8 7 7 7 6 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 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 12 12 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 25 26 27 28 29 29 29 24 9 11 13 28 11 16 13 17 34 25 28 44 9 10 30 31 13 32 11 12 14 15 18 19 16 33 35 22 23 20 36 21 37 24 40 24 41 26 38 27 39 26 27 42 43 29 45 46 47 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 9 2 8 13 32 3 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 44 45 46 47 5.3861 1.1386 -1.2199 -7.4888 3.2961 -1.4105 -6.6533 1.5074 0.63 2.7067 2.4377 3.9599 -0.7699 4.3047 4.8981 4.5223 -2.7358 4.8475 4.0959 5.1818 4.4302 -3.2242 -3.5533 4.9731 -5.3474 -4.5299 -4.859 -7.6139 -8.9103 1.702 1.0791 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ncbi.nlm.nih.gov 2012.11.26 40.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11887954367680024603 10066227 49 18412822500455300655 10622 236 18271528585125136114 10693767 8 18412537709078048179 11607047 191 17127875088391721184 117089 54 18197224641999478478 11719270 70 18337954614768160744 11963148 33 18269551822138310591 12107183 9 18053964860731345969 13533116 47 18343866645044181601 13540713 5 18199489687597657024 1361 87 17824289075401955114 13782708 43 18333453136501011439 13965767 371 11599142242956977754 14118638 360 18272096010445659417 14344974 204 17692247440408082846 14347332 77 18342176640165041793 15082195 135 17822019747594470396 15119646 104 18059864961038631427 15152005 1 18055636105743054102 15183329 4 18334012796393303425 15475509 35 17846208969092594442 15475509 8 17603302636177329685 15483637 11 17978514465921007362 1577012 14 18059867173020863305 16067689 302 18336552728937662707 17134984 74 18341615979038649710 17492 89 18339646612527754848 19301676 85 18336267856072433547 19319366 153 18127695036000158684 19958102 18 18040432179559819119 20645477 70 18409172129860380424 20691028 202 7925910379218903223 20775438 99 18336823208191362794 21133410 58 18410285922202434719 21315764 119 17385444306600634843 22061861 79 18408602582868555093 22956985 138 16699517189820458556 2303208 19 17676781958699828547 23081809 10 17917721214544047097 23522609 53 17914364427020050345 23523788 1 18051661423512408962 23559900 14 18336542733434934720 23569914 152 17903895787795627183 23569943 247 18339924802087333843 24771750 20 17102859055254144653 25222932 49 18056768851842265398 25269216 80 15575578979785004827 255183 451 18269283383167279222 3004659 81 18260551121653553432 3014965 18 18410853278896750637 345986 75 17632305553288228344 34797466 226 17168427168254986845 3534868 343 18336560398958229052 397830 11 10519980492130420461 4073 2 17969788677386337705 5718773 13 18268145366657118710 57359948 33 17675924322049672980 5951187 136 14851898001488951206 59682541 52 18408885157114241781 6025842 7 18337959003897611516 6058803 2 18055098513671816816 6441014 3 17692250734241478970 6695519 79 17476100371276102801 7808743 9 9581220707146394942 7970288 3 18121784929014833690 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 566.13 21.1 4.63 1.18 44.51 2.1 -0.03 16.47 -6.54 -11.61 -0.52 0.37 0.37 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1238.444 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.6 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 33 10 25 5 22 19 31 27 28 8 23 16 34 20 11 21 24 4 35 9 12 2 7 29 13 26 17 18 3 6 30 32 14 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 10 -0.14 11 0.39 13 0.57 15 -0.15 16 0.16 17 0.12 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 0.12 26 -0.15 27 -0.15 28 0.57 29 0.06 3 -0.57 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 5 -0.62 6 -0.55 7 -0.55 8 0.14 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 2 8 9 10 11 rings 6 14 18 19 20 21 24 rings 6 17 22 23 25 26 27 rings 6 5 10 11 12 15 16 rings 29 1 0 1 0 0 0 0 1 4