1225 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 17 8 8 7 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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 15 16 16 17 17 19 19 20 20 21 21 22 23 23 14 15 40 18 41 6 8 12 6 7 11 24 25 26 10 13 9 27 28 10 29 30 14 16 17 19 31 32 15 33 18 18 20 34 21 35 23 36 22 37 22 38 39 42 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 5 6 7 11 24 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 -2.1175 1.2063 -0.5939 -1.8274 0.5301 -0.4282 0.1723 -2.4167 -1.4833 -0.7569 1.9573 -2.6423 0.8178 -1.0074 0.5575 2.4321 2.7664 -0.3567 -4.0391 3.7362 4.0705 4.5554 -5.1323 0.4934 -0.1713 -0.2483 -2.7892 -3.2785 -0.728 -2.0768 -2.6395 -2.2146 1.5357 1.8117 2.3997 -4.1649 4.1129 4.7083 5.5704 0.9062 -1.2527 -6.1179 -5.0651 3.063 3.7107 4.639 -1.6784 -0.9392 -2.0321 0.5337 -0.9139 0.085 1.0057 -1.2552 -2.8572 1.4753 2.3878 2.841 -0.7519 -2.0433 3.2976 -2.4804 -1.0409 -2.3322 -1.8311 -2.8831 -1.0595 -2.9612 -2.2672 -1.5912 -0.3497 -0.4447 0.6011 -3.5549 -3.3974 1.1345 -0.1472 -2.4412 -1.8503 -0.6537 -2.9482 -2.057 4.6122 4.7871 -2.5794 -3.516 1.86 -1.8936 -0.0435 -0.2595 -0.555 -0.013 -0.3453 0.8504 1.5467 0.603 -0.1157 -0.5493 -1.1769 0.6971 -1.0723 1.0893 -0.9252 -0.1337 -0.937 1.4909 -0.5234 0.6848 -0.2791 -1.6507 -0.5432 1.0445 1.6314 0.4716 2.1417 2.305 0.2987 -1.4037 -1.9215 1.7434 -1.8672 -1.8143 2.4332 -1.1507 0.9981 -1.684 0.6567 -0.6143 0.5988 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000004C900000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 73.5212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.534 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17550967892375512680 11045515 52 18334004008484196319 11265709 11 18411418440268245163 11578080 2 16010184044375226879 11833330 49 18337665330664887691 12293681 160 17262182704917732281 12553582 1 18337127729566807934 12788726 201 18189044305078264523 13004483 165 18339907269097030986 13083527 12 18340198708623922658 13134695 92 17985246707245744455 13140716 1 18336554840910584939 13294875 104 17336177642738164841 133893 2 18044109070469639489 13681431 1 18190458444666826582 13757389 114 17908732556188564260 13955234 65 17904481058494131955 14178000 15 18340767169047076831 14955137 171 17836642294824405490 15420108 30 17838379299484160593 17357779 13 18199444645731746103 1813 80 18410571820525565282 20600515 1 18200882781519070121 21033648 29 17621311339459982856 21120745 212 18340783584596659588 21202864 24 18123759642838113472 21304303 172 18343302548445333155 21304303 282 17109824074440884238 21344244 78 18200025295757298811 21452121 199 18338514256520103979 21524375 3 17326051754726405466 22112679 90 18190202125550848150 23419403 2 17979877748590256081 23559900 14 18123179375682874579 23598288 3 17826252712900210238 394222 165 17325754276627645243 5265222 85 17689183131470862006 6442390 28 17620476805064027576 6443956 14 18267574878919619723 7364860 26 17978506760638116063 7399639 24 18129922560711493162 7471813 234 18199461233401858295 7808743 9 18120943807187962468 81228 2 18336827485540426210 84936 182 17692251155136509735 9925002 15 18337689524031231908 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 458.48 6.82 5.55 1.48 2.12 5.13 0.18 -9.63 0.91 -4.55 -1.55 0.18 0.92 -1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 975.242 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 254.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 24 8 6 28 31 33 27 17 4 11 40 26 2 37 14 22 9 10 15 25 1 19 23 30 39 16 13 41 21 42 18 36 29 32 3 7 20 38 34 12 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 -0.14 11 -0.14 12 0.41 13 -0.15 14 0.18 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.29 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.3 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.45 41 0.45 42 0.15 43 0.15 5 0.29 6 0.27 7 -0.14 8 0.27 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 donor 1 23 hydrophobe 1 3 donor 1 4 cation 6 11 16 17 20 21 22 rings 6 7 10 13 14 15 18 rings 7 4 5 6 7 8 9 10 rings 23 1 0 1 0 0 0 0 1 31