60546815 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 9 8 8 8 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 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 13 14 14 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 27 20 13 27 11 16 7 11 28 8 16 31 8 10 12 11 13 17 14 29 15 30 19 15 32 33 18 20 34 22 23 21 35 21 36 24 37 25 38 26 39 26 40 41 42 43 44 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 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 44 6.1605 1.1724 3.0413 -4.1801 0.9407 -1.8659 0.0448 -1.3312 3.0202 0.5473 2.3388 -2.2048 2.4099 -0.3262 -1.7023 -3.2109 4.2871 -3.4536 3.0665 4.9437 4.3334 -4.6501 -2.4889 -4.8819 -2.7206 -3.9171 0.6272 0.5273 1.594 -3.2799 -1.1779 0.0634 -2.3813 4.7792 2.6565 4.8461 -5.4131 -1.5593 -5.8131 -1.9731 -4.0981 -0.3595 0.4684 1.2269 1.4822 1.1168 -2.2657 -1.1495 -1.2137 -0.7649 -2.2868 -2.0747 0.0597 -3.5862 -1.2612 -3.162 1.1916 -4.6737 -4.4615 -0.3731 0.1579 1.06 2.4218 1.3879 2.52 1.579 1.916 2.9541 3.291 3.81 2.325 -0.2923 -3.8415 -3.0887 -0.026 -5.6861 -5.3093 -0.7096 3.3432 3.4771 0.9309 1.5583 3.3585 3.9572 4.8805 2.0805 3.0724 2.711 -1.11 1.1583 0.1155 -0.1888 0.0351 -0.1325 0.0226 -0.0614 0.0523 0.0912 0.0793 -0.077 0.5924 0.0757 -0.0085 -0.1908 -0.5229 -0.2299 0.5575 -0.5579 -0.0177 0.265 -0.761 0.2286 -0.7973 -0.3025 1.6847 -0.036 0.1648 -0.146 -0.0717 0.1302 -0.0216 -0.9546 0.9562 -0.0457 0.6881 -1.1936 0.6146 -1.2181 -0.3323 2.0922 0.8999 2.5159 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039BDEFF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.5355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18335128839583109427 10165383 225 18410299094644994069 10411042 1 16969984762837988775 10483366 6 17908154179214171766 10670039 82 18335983159674169084 10675989 125 18052819139534776416 10937287 8 18410007698319878735 1100329 8 18267017259337442290 11014199 57 17760933239375651245 11211813 163 18335717057086888324 12107183 9 18262223436306894850 12173636 292 18338228366549589599 12403259 226 17623290881006598058 12769317 202 18123178005608594109 12788726 201 18045208599336054587 12925494 130 17762334718040247601 138480 1 17474104298362829799 13944108 23 17688875233016316060 14114211 68 17976008408337424821 14114211 80 18271258127161857465 14251757 5 18340211898421483672 14251764 75 18269564836284726369 14466204 15 18049147874667759698 14790565 3 18338802216929437217 15081414 286 17548135528731799335 151778 21 18265330599620134425 15230672 131 18335707097105389582 15320467 1 18337953522802345869 15322687 12 18268142072332612009 15400415 2 18410292467316031172 15961568 22 17186152614313323696 18785283 64 17975692784355467427 20101258 96 17759252077575828635 21033650 10 17899438625544473934 21133410 127 17752209387867946060 21279426 13 18343028749012693036 21860390 5 17623278373935336095 221357 26 17984423202927348174 22440779 20 16885316161598899770 23536364 44 18130243596425965940 23845131 108 18334577894099605859 350125 39 18411421743572511811 5048184 11 18411135818619500073 508706 21 18198052771585370472 5283173 99 18268431424944105224 58902169 19 16903522622640437061 6371009 1 18193529247705180951 6700243 42 17333134134797629142 7808743 9 18336547204764869356 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 520.8 10.33 6.39 0.89 4.1 5.67 -0.15 -11.55 2.09 -3.95 -0.03 0.32 -0.57 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1136.29 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 47 58 55 5 41 63 9 56 57 2 42 30 21 46 7 64 20 4 49 53 40 39 37 48 54 3 45 27 6 14 51 8 52 44 22 23 11 60 50 10 35 32 13 34 31 43 26 18 17 38 33 36 59 16 61 15 28 24 25 12 62 29 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.19 10 -0.15 11 0.54 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 0.09 19 -0.15 2 -0.36 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.55 6 -0.55 7 0.12 8 0.12 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 18 22 23 24 25 26 rings 6 7 8 10 12 14 15 rings 6 9 13 17 19 20 21 rings 27 0 0 0 0 0 0 0 1 4