13676 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 16 16 15 8 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 3 8 3 4 5 7 6 15 16 17 18 19 9 20 21 10 11 22 23 24 12 25 13 26 14 27 14 28 29 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 2 4 5 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 0.0706 0.9758 1.392 1.6634 3.0038 4.1281 2.034 -1.4158 2.2096 -1.7584 -2.237 -2.922 -3.4006 -3.7432 2.9478 3.2199 5.0875 4.1815 4.0074 2.9766 1.2644 2.5002 1.2796 2.9753 -1.1367 -1.9907 -3.1895 -4.0408 -4.6495 -0.6941 -1.9794 -0.7739 0.7425 -1.1848 -1.1264 1.7933 -0.29 3.0644 1.0447 -1.3082 1.3611 -0.9919 0.3427 -2.1951 -0.5114 -1.314 -0.1462 -1.8802 1.5538 1.9423 3.898 3.3248 2.9305 1.854 -2.3545 2.4002 -1.7847 0.5891 -1.6383 1.5134 0.0261 0.5621 -0.704 0.3084 -0.3123 -0.7424 0.4909 -0.5253 -0.258 0.1761 0.4431 0.6602 -1.1255 -1.539 -0.1842 0.7906 1.0911 -0.8098 -1.0727 -0.1543 1.0072 1.2622 -0.8983 -0.4219 0.3441 0.8191 1.2056 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000356C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.6103 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17967538952068210435 12251169 10 18341333314477102991 12500047 106 17750228119806461333 12633257 1 18339652156940150795 12696612 119 18413389834467297421 12932764 1 18040710342742380207 14250199 8 18340197583226446735 14648413 74 18272093777035629079 14787075 74 17469879347782321519 15209289 33 18113340790881140242 15375462 189 18041559114100457042 15653759 3 18410014299457713823 15775835 57 18057891440065701473 16945 1 18336533920272734879 17041 49 18340769256443101216 18785283 64 18116715325791129740 19422 9 18272372026724145183 20233049 118 18192150395667545332 20339313 130 18272657814064162564 20671657 1 18269558398075495244 20681677 274 18262800786441504107 21041028 32 18341615880391740272 21501502 16 18200593725740420535 21524375 3 18051402174326302248 22445834 79 18114463349493220043 23419403 2 15736536774252904591 3286 77 18259702315582713070 7364860 26 18342457084085629844 81228 2 15808012061019996498 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 293.79 6.56 2.55 1.23 0.78 1.86 0.12 -0.4 -1.07 -1.91 -0.73 -0.16 -0.45 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 538.915 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 188.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 15 4 17 24 23 18 3 14 13 9 6 16 22 5 10 20 2 21 12 11 8 7 25 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.35 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 2 -0.68 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 1.2 4 -0.55 7 0.28 8 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 6 8 10 11 12 13 14 rings 14 1 0 1 0 0 0 0 1 1