66900094 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 8 8 8 8 7 7 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 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 14 14 15 15 16 16 17 18 20 21 21 21 22 22 23 23 7 11 19 21 19 20 14 20 31 10 32 33 9 12 9 10 19 24 13 15 16 13 25 26 17 18 17 27 18 28 29 30 22 34 35 36 23 37 38 39 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 0.9263 2.0239 4.3208 -4.285 -4.1502 5.173 1.9629 3.1521 2.0892 4.0889 -0.3357 2.8996 3.9626 -2.8787 -0.7781 -1.1648 -2.0495 -2.4363 3.2551 -4.7605 1.9936 -6.1323 -6.8767 1.3795 2.8062 4.6855 -0.1604 -0.8249 -2.3219 -3.0715 -4.6867 5.8398 5.2823 0.9499 2.5365 2.4219 -6.5213 -7.8732 -6.5281 2.4114 -2.367 -2.4454 -0.9129 0.1196 -0.6591 1.6554 -0.4469 0.3273 0.1073 1.8411 2.2096 1.4355 0.6937 1.1284 1.98 0.5546 1.4065 -1.8316 -0.625 -3.7276 -1.0657 -1.7893 -0.0871 3.2436 1.8801 1.0242 2.5338 0.0229 1.5228 0.2699 -0.2398 -1.6277 -4.0096 -3.8278 -4.3834 -0.7923 -2.1045 -2.0848 0.516 0.7036 0.5728 -1.6006 0.5102 -1.352 0.0613 0.0029 0.4683 -0.8696 0.514 -0.8114 -1.2766 0.5111 -0.6005 1.6272 -0.602 1.6256 0.4457 -0.5085 1.148 -0.1217 -0.9637 1.1806 -1.132 -1.956 -1.4888 2.498 -1.5028 2.5001 1.3623 -1.9866 -1.0856 1.3097 2.0925 0.3842 0.853 -0.672 -1.9469 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FCD07E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.2923 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 17911244919184408198 10448021 39 18339348687668584215 10498660 4 14056726741988665372 10622 236 18194109733931275579 10693767 8 18267595620092633534 11069576 57 18335420119378975246 11796584 16 18059861632238776933 12236239 1 18201447977387290725 12403259 327 13039190324623858868 12596602 18 17561368382815020376 12788726 201 17988933258201333545 12824470 246 18271241625612682801 13533116 47 18411980299858544891 13911987 19 17825128123254624052 14576447 43 18410860945344938636 14931854 50 18408328773976347758 15110567 62 18408038533229939411 15183329 4 18272650139659484509 15250474 111 18411979135854251755 15342816 4 18343029873793503700 15348495 7 12319456632411756319 15537594 2 18269570376575435385 17134984 74 18262794215674518219 17138139 8 18127122202551412622 19026451 147 18115012014164207306 19319366 153 18338512062240572646 20028762 73 18341333284924781958 20645477 70 18040431100858565048 21054139 6 18410580569990534646 21285901 2 17240754091033293965 21703447 108 18130213956540652385 235170 7 17385715907415617655 23559900 14 18191585461850982137 23596394 208 17676200256217585133 238 59 17967535662096777634 2871803 45 18408889555029066052 3004659 81 18412545426991334653 33382 64 18336267946544989667 345986 75 18060131021272105403 351380 3 18060140968316064351 46194498 28 17313663875460630165 463206 1 18341609386511919515 465052 167 17774449398851747845 484989 97 18116729597392708178 5104073 3 17060627693550307801 5283384 97 18409442592440847175 7970288 3 17989211434079262991 960060 61 18187365449939019125 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.89 12.99 3.24 1.37 17.63 2.32 0.07 8.05 -5.41 -2.81 1.21 0.19 -0.13 -2.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 940.626 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 55 24 49 48 54 53 13 22 46 17 5 23 52 42 34 36 35 44 2 26 51 43 16 38 40 19 45 4 27 37 31 33 6 47 11 39 7 14 41 9 21 29 32 50 3 57 28 8 56 20 25 10 15 18 30 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.17 10 0.1 11 0.08 12 -0.15 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.43 20 0.62 21 0.28 22 -0.14 23 -0.3 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.4 33 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.55 6 -0.9 7 0.08 8 0.09 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 6 11 14 15 16 17 18 rings 6 7 8 9 10 12 13 rings 23 0 0 0 0 0 0 0 1 8