67099621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 6 7 9 5 6 8 9 7 15 16 17 18 19 20 10 11 12 21 13 22 14 23 14 24 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 4 5 6 8 9 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 -4.8149 3.1794 1.9704 1.2139 1.8748 1.8735 3.2744 -0.3078 1.6383 -1.0101 -0.9995 -2.4038 -2.3933 -3.0954 1.8935 1.368 1.9806 1.3272 3.6939 3.9576 -0.4992 -0.4808 -2.9381 -2.9194 0.1923 1.1849 -2.569 -0.0466 0.5836 0.7955 0.9166 0.0129 -1.4619 -0.071 0.1515 -0.0166 0.2059 0.1218 -0.054 1.5196 0.2681 1.728 1.7862 0.0719 -0.1926 0.2039 -0.0857 0.311 0.0067 -0.6375 -0.2187 0.0107 1.24 -1.095 0.7636 0.009 -0.118 1.2114 -1.1942 1.2105 -1.1954 0.007 2.1307 1.5113 -2.0495 -1.2819 1.2776 0.9011 2.1619 -2.147 2.1546 -2.1408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FFDBE500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.6802 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 18334301976187726542 11031198 65 18411700997486582428 12251169 10 16298662875594851172 12326174 3 18261383396021205738 12932764 1 17846775200522439513 13221675 6 16702303485692971761 13380536 127 16845291601151290499 13538477 17 17275094046665961575 13581323 91 15068333514783021881 13675066 3 13839978924442417913 13760787 19 18060416933023995919 14144814 61 16702306737020066649 14252887 29 17749400256143686985 14289901 80 18410862070763319121 14993402 34 16702305667705384057 15219456 202 18113616750866277727 15775835 57 17988922283948137549 15852999 172 18261108603607549234 16945 1 18412262869403329353 17804303 29 15431140397545401016 1813 80 17628088797716167910 18186145 218 17418369199505677501 18522853 295 16226049968324119809 19026448 4 18335138653550621005 19026448 5 18201157664147976537 19786989 88 18187082888024053804 20279233 1 17530969077093749275 204376 136 18267862959872412864 20559304 39 17203046270649088810 20645464 45 17458343044049741089 20645476 183 17774999124595343175 20645477 70 18340485561195632847 21730867 7 18409167705632426830 23402539 116 17240749731799711015 23402655 69 14908188538428461201 23493267 7 16917074386270932415 23557571 272 17313684748779940779 23559900 14 16805896099586572678 23598291 2 17558850402471697923 276578 36 18272651263954270982 3248919 1 18186803573732475505 474 4 17844801688746320688 69090 78 17168137979627502875 7364860 26 17775005639971430414 77492 1 17561079181260747683 8030462 33 18131641062286821105 81228 2 17474099286431745450 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 279.13 6.53 1.35 1.3 4.96 1.04 -0.02 -1.3 0.08 -1.59 0.02 0.11 -0.23 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 586.514 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 158.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 4 2 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 2 -0.56 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.56 4 0.34 6 0.28 7 0.28 8 -0.14 9 0.36 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 4 1 2 acceptor 1 3 acceptor 5 2 4 5 6 7 rings 6 8 10 11 12 13 14 rings 14 1 0 1 0 0 0 0 1 1