68510 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 7 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 2 2 2 2 3 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 4 5 4 6 7 8 5 9 10 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 33 14 34 35 2 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 1 1 1 1 2 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 0.0081 2.4278 -2.4122 1.1231 -1.136 3.2531 3.2547 2.2103 -2.2528 -3.2731 -3.2722 1.2241 -1.181 0.0261 4.1676 3.5641 2.678 3.5662 4.169 2.6808 3.1642 1.6487 1.6497 -3.2249 -1.7001 -1.7006 -3.5661 -4.1957 -2.7166 -4.1949 -3.5648 -2.7151 2.1627 -2.1116 0.0332 -0.439 -0.5235 -0.4925 0.2902 0.2811 -0.1814 -0.1797 -2.0536 -2.0488 -0.162 -0.1633 1.6503 1.666 2.3562 -0.7844 0.8686 -0.3767 0.8702 -0.7831 -0.3735 -2.5939 -2.3776 -2.3762 -2.5551 -2.3864 -2.3854 0.8931 -0.7538 -0.3782 -0.7549 0.8918 -0.3807 2.1896 2.2222 3.4421 -0.0002 0 0 -0.0001 -0.0001 1.2594 -1.2578 -0.0013 0.001 1.2582 -1.259 -0.0001 0 0 1.3069 1.2844 2.1724 -1.2808 -1.3052 -2.1718 -0.0012 0.8831 -0.8866 0.001 -0.8836 0.8862 1.2892 1.2761 2.1778 -1.2769 -1.2917 -2.178 0 0 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010B9E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.8845 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18335136496928613745 10618630 7 18337114475244283382 11132069 177 18412256259770316914 11206711 2 18335701598439305957 11543360 7 15647344073042420259 12202030 40 16951413311280053515 12251169 10 18272379689088070459 12382932 28 18341608239349261938 12553582 1 18410579482709693959 12932764 1 18409166627463656271 13140716 1 18266740370841932891 13705890 14 15936412255964607576 14144814 61 18412265029908977475 14178342 30 18343298205969887139 14289901 80 15769768091430660843 15375358 24 18339342124356707897 15375462 189 18187936100446971019 16752209 62 18263916636272268053 16945 1 18410856559639906500 18186145 218 16805610226531182694 18619055 16 18187641375490877215 20201158 50 18408595972381305327 20279233 1 18410564089552270787 20281407 28 18412545396620439427 20281475 54 18410579482715066151 20361792 2 18412544323026484093 20645477 70 18122337141423076839 20653085 51 12901550096188746893 20871998 184 18199469852868172533 20871998 22 18341336625696311046 21501925 9 18270108149362041019 21524375 3 17255402042436778460 22721475 48 18410579482709745927 2334 1 17978227493216254819 23552423 10 18191592058435166173 23557571 272 18201155447839655588 23559900 14 18267576923999071394 2748010 2 18049160261094406414 3248919 1 18060138794740878359 449060 23 18059305300497181902 5902787 121 18261949772983885442 6338986 31 18339908364307832111 7364860 26 18056201516458436296 74978 22 18339926025619353143 8030462 33 18336266730510147110 81228 2 18192708951579792016 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 283.13 5.68 2.09 1.07 0.1 0.31 0 -2.08 0 -0.01 0 0 -0.08 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 575.514 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 167.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.62 12 -0.15 13 -0.15 14 -0.15 2 0.14 3 0.14 33 0.15 34 0.15 35 0.15 4 0.17 5 0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 4 2 6 7 8 hydrophobe 4 3 9 10 11 hydrophobe 6 1 4 5 12 13 14 rings 14 0 0 0 0 0 0 0 1 1