70914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 13 13 13 10 23 10 12 24 11 12 7 11 19 8 10 14 9 15 16 12 17 18 13 20 21 22 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 8 10 14 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 -0.2115 -1.1824 3.7412 -2.4781 3.3135 -1.5154 -0.7489 0.6499 1.5767 -0.7404 -2.318 2.9397 -3.0262 -1.3007 1.1451 0.5477 1.731 1.1171 -1.4481 -3.5016 -3.7914 -2.3125 -0.2212 4.6318 2.876 2.2965 -0.7158 -1.6494 -1.0392 -0.2555 0.5741 0.0105 -0.1075 1.9775 -1.301 -0.68 -1.9863 0.6234 0.6385 -0.9825 0.8839 -0.7585 -0.0719 -2.9028 -1.3202 -2.2474 3.787 -1.0695 0.8156 -1.1523 -1.1964 1.2169 1.0081 -0.3807 0.5142 0.7923 -0.4244 -0.056 0.0501 -0.0997 -1.0877 1.4618 1.5446 1.2499 -0.8644 -1.1762 -1.3782 -0.7276 -1.4957 -1.8744 0.4519 -0.9867 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001150200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.716 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 16966604867982380229 12138202 97 18122059806245797716 12716758 59 17982166717335549850 12932764 1 18263372395570804744 18534176 82 18199183984398471876 20281407 28 18202847660116129726 20361792 2 18340487884403538287 20645477 70 17763728185735060223 20711985 327 18058457658525950575 20711985 344 18336252458344352569 20871998 184 18270410381905150207 20871998 22 18268419312407719577 21061003 4 17275105020423382474 21524375 3 17539686898257947576 23557571 272 18342168947920546408 23598294 1 18337959982580072906 7364860 26 17767120178662714681 7615 1 17676771968637474262 81228 2 18337956684018874129 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 233.21 5.18 2.61 1.15 3.2 2.12 -0.03 -4.67 -0.85 -1.52 -0.14 -0.04 -0.15 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 449.07 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 140.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 37 43 39 62 50 19 54 20 44 12 42 48 57 41 30 51 45 9 5 56 22 21 32 13 25 31 47 10 16 8 28 53 15 6 27 61 33 52 34 49 59 18 55 46 58 3 4 38 29 23 11 7 14 17 40 24 36 60 26 35 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.65 10 0.66 11 0.57 12 0.66 13 0.06 19 0.37 2 -0.57 23 0.5 24 0.5 3 -0.65 4 -0.57 5 -0.57 6 -0.73 7 0.36 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 1 2 10 anion 3 3 5 12 anion 13 1 1 0 0 0 0 0 1 2