15625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 17 15 16 17 18 7 9 8 10 8 11 12 10 13 14 15 19 16 20 17 21 18 22 16 18 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 2 2 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 5.0379 5.0378 -5.0376 -5.0379 -0.0001 -0.0001 1.1616 1.1616 -1.1617 -1.1616 2.3668 2.3668 -2.3668 -2.3668 3.5734 3.5734 -3.5734 -3.5734 2.3559 2.356 -2.3558 -2.3559 1.6173 -1.6174 1.6176 -1.6174 1.4269 -1.4269 0.6971 -0.6971 0.697 -0.697 1.3984 -1.3984 1.3984 -1.3985 0.698 -0.698 0.698 -0.6981 2.4859 -2.4858 2.4858 -2.4859 0 0.0004 0.0004 0 -0.0002 -0.0002 -0.0002 -0.0001 -0.0001 -0.0002 -0.0002 0.0001 0.0001 -0.0001 0 0.0002 0.0001 0 -0.0002 0.0001 0.0002 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003D0900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.0377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18333447625989334109 10062212 137 18412818080173940343 10608611 8 18410571790423526656 11471102 20 18411416207190686724 11806522 49 18336827588730105615 12032990 46 18410857663446482083 12107183 9 17834113039574500065 12236239 1 18410855460128161797 12403259 226 18410568491888922660 12507560 40 18411138056091336711 13073987 5 18410575101858779123 13167823 11 18410571786128520390 13288520 33 18412264999728278734 15196674 1 18410575084663078913 15442244 35 18267022748099379010 15536298 74 18413389839289551238 17804303 29 18412266120682834541 17834072 33 18341894112356451438 1813 80 17022903454122782892 18186145 218 17822286873000444094 200 152 18131066048028708439 20510252 161 18343867710116949793 20645477 70 18413672396656517254 21267235 1 18410864256221664707 21452121 103 18343010130371838320 221490 88 18336272331163461770 23402539 116 18342450426870211199 23402655 69 18342736316751659109 23463225 33 18408886234976966324 23557571 272 18201448011825585399 23559900 14 18413386519406445066 2871803 45 18260542342466314459 3004659 81 18334579010785470630 335352 9 18338797797370757565 34934 24 18410851066376637472 350125 39 18409730621859222956 3545911 37 18410857667804947804 4214541 1 18410855443349284197 474 4 17459475622905380180 5104073 3 18410855460128162729 633830 44 17748828522702550906 69090 78 18413385428062901671 77779 3 18410856563934756868 9709674 26 18409454716727335298 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 366.17 11.27 2.08 0.62 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 780.059 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 207.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.18 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 0.18 17 0.18 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.17 6 -0.17 7 0.08 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 5 acceptor 1 6 acceptor 6 5 6 7 8 9 10 rings 6 7 8 11 12 15 16 rings 6 9 10 13 14 17 18 rings 18 0 0 0 0 0 0 0 1 1