6426647 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 8 8 8 7 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 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 7 17 12 41 20 22 8 15 18 6 7 9 10 8 11 23 12 24 13 25 15 26 27 16 17 14 28 29 14 30 16 31 32 33 34 35 36 19 20 37 38 39 21 40 21 42 43 44 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 5 6 7 9 10 1 1 6 5 8 11 23 3 1 7 1 12 5 24 2 1 8 4 6 13 25 1 1 12 2 14 7 30 2 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 1.6477 0.3699 4.0711 -3.0155 -0.6077 -1.6045 0.2254 -2.2689 -1.2675 0.4552 -2.4983 -0.1442 -1.1676 -1.6766 -2.1414 0.2414 1.6995 -3.9052 1.3747 2.8311 2.6605 4.7208 -1.0831 0.0465 -2.9911 -1.897 -0.5071 -3.1996 -3.1189 0.3253 -1.1454 -1.4375 -1.9188 -2.0185 -1.5108 -2.7479 -3.368 -4.5772 -4.5452 1.2783 1.3327 3.5319 4.1411 5.7034 4.8569 -1.4054 -2.6222 0.0519 1.1408 -0.4748 -0.5447 -1.7439 0.8588 0.0128 0.4346 -1.773 -2.8851 1.9405 -3.0679 1.2587 1.6033 -0.1215 2.2922 2.3187 0.5667 1.8111 0.3483 -0.6882 -2.1115 0.8235 -0.7929 0.219 -1.6462 -1.8926 -3.8178 2.0071 2.9365 -3.7757 -3.5246 2.1543 1.3692 3.24 2.1782 2.367 3.2471 -2.5148 2.3777 -0.0471 -0.1311 1.4288 -0.6997 1.5094 -0.0281 -0.4719 -0.499 0.6616 -0.7538 0.7694 -1.8082 -0.0258 0.5033 0.2055 1.1339 0.2714 -1.6398 0.6881 -0.2165 -0.355 1.0717 0.1612 0.7882 -1.266 1.6209 -1.7733 1.596 -2.2098 -2.5731 -0.3298 1.3997 -0.1265 2.2304 0.7693 1.0738 -0.6657 -1.582 -2.5476 -0.2493 0.5026 -1.2414 1.6279 1.4265 1.1094 -2.1061 -1.2603 -1.3768 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062101700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 96.7512 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 52.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18261398784657139757 10863032 1 18335697221930707195 10948715 1 18410569557372699269 10967382 1 18197785409813009866 1100329 8 17261888645723046696 11578080 2 17536321332416234437 12011746 2 18340212989427384503 12423570 1 13369014530143564087 12592029 89 17823695257343659202 12633257 1 18056786400973200315 12714826 92 18189902087730804266 12716301 132 18336534018993575610 12730499 353 18263922130232311141 13140716 1 18272088352734904464 13464514 151 18197215845758100341 14223421 5 17908702079058329464 14787075 74 18343579672994550501 14790565 3 18125461729872967288 16752209 62 18335973280885313186 16945 1 18130517344081076361 17357779 13 17980184607108776615 18219364 16 18339372885176304305 19049666 15 18197771301088185096 19765921 60 18268133276302477517 20510252 161 18195527214687584450 20600515 1 17103665000933259535 20645476 183 18260555540979800140 22112679 90 17122533252253239057 22182313 1 17986110936507591272 22907989 373 18118401975889257981 2334 1 18055629761927468896 23419403 2 14826354005038204514 23493267 7 18334574646550104360 23559900 14 18343868814936270940 238 59 17903318608341371133 25 1 18341043000299649557 2748010 2 18057600078374903896 350125 39 18266188398883078389 3759504 43 18261118465031438252 394222 165 17897446077660493146 4340502 62 18337673010694173337 598444 67 18339927146173404731 70251023 43 17840578524930125750 81228 2 17900533794121653707 84936 182 17979909415658832457 8809292 202 18340213006580678618 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 430.16 5.54 3.23 1.35 4.58 1.61 0.32 -2.43 1.4 -1.79 -0.96 -0.16 -0.18 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 962.536 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 227.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 -0.14 12 0.28 13 0.14 15 0.27 16 -0.14 17 0.08 18 0.27 19 -0.15 2 -0.68 20 0.08 21 -0.15 22 0.28 3 -0.36 4 -0.81 40 0.15 41 0.4 42 0.15 5 0.14 7 0.28 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 5 1 5 7 10 17 rings 6 10 16 17 19 20 21 rings 6 4 5 6 8 9 15 rings 6 5 6 7 11 12 14 rings 6 5 6 8 10 13 16 rings 22 5 4 1 0 0 0 0 1 1