70620723 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 14 2 6 7 10 11 11 12 10 14 13 14 8 15 16 9 17 18 9 19 20 21 22 12 23 13 24 25 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1.6047 0.2939 -1.2079 -1.1936 -3.5339 2.44 2.4305 3.7976 3.7937 -0.9306 0.0753 -1.8481 -3.1945 -2.5272 2.5222 2.0682 2.053 2.507 4.6163 3.9218 3.924 4.606 0.8797 -4.0054 -2.8353 0.2673 -0.3961 -2.0435 1.5242 0.8322 -0.0615 -0.0303 0.5011 0.5158 0.2088 -1.7483 -0.8297 -0.4793 1.7392 -1.1438 0.3973 0.4557 -1.108 -0.107 1.522 1.5427 -0.0909 -2.4715 -1.1959 2.7793 0.005 0.0014 -0.0067 0.0067 0.0014 1.1597 -1.1649 0.7625 -0.7632 0.0021 -0.004 -0.0028 -0.0031 0.006 1.3183 2.0813 -2.0701 -1.355 1.1602 1.1426 -1.1245 -1.1761 -0.0063 -0.0068 0.0095 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435963300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.9083 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 31.053 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18201153347300026128 11132069 177 18411699885322258757 11543360 7 15697702779631972613 11578080 2 12750109876156159570 12932764 1 17775282781125594758 13024252 1 12540688232859392799 13380535 76 18410854334931594047 13538477 17 18040995202084806730 13764800 53 18409177609837385849 14144814 61 18333448742253277264 14325111 11 18410856525295881952 14614273 12 18261386685971370789 14897335 6 18337666430044633631 14993402 34 18186802495442496413 15219456 202 17917715690762300014 15669948 3 18337388356866702734 15775835 57 18259704484541054752 16945 1 18410856594247662151 17846911 113 18412539903563171617 18186145 218 17775010054896824928 19422 9 17749107807446550314 20201158 50 17632581560860818862 20279233 1 17775568663044517774 20510252 161 18343868818234316937 20645464 45 18060134362107808178 20645476 183 17894921766498836206 20645477 56 18413108394304025072 20645477 70 16702314433991812814 20871998 184 18200036286267262079 21524375 3 18337950086917471675 23048698 100 17095239233160784556 23402539 116 18342444963418603188 23463225 33 18187921721175960642 23557571 272 18058458766696130326 23559900 14 18273218591296843164 2748010 2 18193565467295997271 305870 269 18189893119507001787 43471831 8 18334572413067474843 474 4 16880205670080523916 6333449 129 18343580763414973327 69090 78 17775279486753777735 7364860 26 18054506907026078830 77492 1 17676483982094749442 81228 2 17983568899456696067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 263.21 6.46 1.62 0.89 2.65 0.27 0 -1.96 -0.01 -1.27 0 0.86 -0.03 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 571.651 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 143.5 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 3 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.69 10 0.11 11 0.04 12 0.23 13 0.16 14 0.47 2 0.45 23 0.15 24 0.15 25 0.15 3 -0.57 4 -0.57 5 -0.62 6 0.27 7 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 3 2 3 11 cation 3 2 4 10 cation 3 4 5 14 cation 5 1 6 7 8 9 rings 5 2 3 10 11 12 rings 6 4 5 10 12 13 14 rings 14 0 0 0 0 0 0 0 1 1