23305077 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 8 8 8 8 8 8 8 7 7 7 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 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 14 15 11 27 13 28 15 29 16 30 17 10 12 17 26 10 17 18 12 13 19 15 20 14 21 16 22 23 24 25 31 32 33 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 13 12 19 2 1 12 8 11 15 20 1 1 13 3 11 14 21 1 1 14 1 13 16 22 3 1 15 1 4 12 23 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 30 31 32 33 -2.3785 -0.5535 -2.4234 -0.5179 -5.0422 2.0418 4.932 1.2218 3.5515 3.7459 -0.7405 -0.1656 -2.2384 -2.9706 -1.0061 -4.4439 2.2571 4.7304 -0.1987 -0.2144 -2.6774 -2.901 -0.9333 -4.5671 -4.9646 1.4165 -0.9084 -1.9666 -0.7721 -5.9795 5.3543 4.4532 5.2905 -0.9176 0.5559 1.9836 -2.1023 -1.2016 1.5213 -1.2941 -0.2255 0.142 -1.0453 1.063 0.0634 1.2709 -0.0788 -1.2212 0.0815 0.548 0.8568 2.0135 0.5215 1.8689 -0.6069 -1.758 0.5262 0.6966 -0.9628 1.2163 2.8375 -3.0042 -1.0751 0.1725 1.7033 1.2328 0.5617 -2.0735 0.7109 1.3136 -0.0416 1.2303 -0.9818 -0.0194 0.1395 -0.7413 -0.7517 0.2624 -0.51 -0.4358 0.3015 -0.0777 0.5007 0.6121 -0.6785 1.2594 -1.3174 -1.3958 -0.6533 0.915 -0.8181 -0.6872 -2.6928 0.6236 1.0542 0.1843 1.1951 1.2458 -0.2492 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01639B7500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.0865 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.958 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18186799192528229988 12119455 92 17060337427202621149 12236239 1 15936403442765581968 12592029 89 17131839737413406926 13533116 47 12247414362654136428 13544592 145 18409169905035626894 13862211 1 18041272262183563275 14993402 34 17312823788162376495 15219456 202 18343301461907914294 15309172 13 17749105556503853000 16945 1 17968644004493792397 17834074 16 18410575093675247050 18186145 218 18337105653793076424 200 152 17346597478100457867 20279233 1 18412828006196588018 20510252 161 18409725145222305665 20645477 56 18335135440551398688 20645477 70 17918279719253841718 23402539 116 18339352050564069463 23419403 2 16461870207171931607 23532345 42 17894907460089042509 23557571 272 17825960487915672314 23559900 14 18410572933116877544 3286 77 18272932721693142148 3323516 105 18342175518861955998 43471831 8 17895185554890042643 45790113 50 18201439202832311157 5104073 3 18131067087363309218 69090 78 18273208733513806263 9709674 26 18339924926113337946 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 314.4 9.14 1.66 1.14 4.48 0.16 0.28 1.45 0.54 -0.3 -0.36 0.35 -0.07 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 625.998 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 41 39 34 33 7 28 8 11 31 27 23 36 37 38 4 6 9 40 32 35 25 17 24 15 5 13 16 30 26 22 18 29 12 19 10 14 3 21 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 -0.02 11 0.28 12 0.3 13 0.28 14 0.28 15 0.56 16 0.28 17 0.69 18 0.3 2 -0.68 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.16 8 -0.73 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 1 11 12 13 14 15 rings 18 5 3 2 0 0 0 0 1 2