2441 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 35 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 10 10 10 11 12 12 14 15 16 16 17 17 18 18 19 14 13 7 13 20 8 10 11 18 7 8 9 12 11 14 21 13 22 23 16 15 24 15 25 17 26 19 27 19 28 29 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 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 25 26 27 28 29 -0.7568 -2.44 -2.4198 0.0858 1.9124 -0.7064 -1.9442 0.3276 -0.3698 -1.2704 1.7456 -2.7746 -2.0674 -1.2283 -2.4219 2.7682 4.0712 3.1927 4.2961 -3.1476 0.5699 -1.2628 -1.7361 -3.7236 -3.0961 2.5927 4.91 3.314 5.3033 -4.4569 3.4938 1.2084 1.9496 -0.5016 -0.323 -0.0739 0.7435 -1.6349 2.3181 0.4233 -1.1564 2.4062 -2.6952 -2.4584 1.0623 0.7246 -0.804 -0.2254 1.2475 -1.8363 3.306 1.6324 -0.9918 -3.2741 1.7965 1.1991 -1.551 -0.5046 0.821 -0.5796 -0.7199 0.7942 -0.8898 0.2402 -0.3754 0.4073 0.6128 1.1373 0.0743 -0.7028 -0.1369 0.3248 -0.3484 0.7433 0.3946 -1.2017 -0.5955 -1.4291 1.1231 1.6108 1.8545 -1.2089 -0.5963 1.5217 0.895 -1.9793 -0.883 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000098900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.7885 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.607 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 15729740516760906684 11582403 64 16475923842649835008 116883 192 18340769367795902357 12173636 292 18336261237025644173 12500047 106 18337955580686948188 12532896 13 18267589013466976313 12553582 1 17978242869347374310 12592029 89 17977110054701116313 12730499 353 17833276324850200873 12788726 201 18411130368131740035 13140716 1 18051415363811938706 13294875 104 17837193892989145048 14022347 108 18190459544315832123 14115302 16 18043248139838102303 14790565 3 18410580578697208857 15415430 2 18411417353604342691 16752209 62 18336814329997316451 167882 2 17470163661447338029 16945 1 18335419109818313699 17134986 127 17976255738166227117 17357779 13 18200016490767847485 18785283 64 17040366709565863625 19049666 15 18272091574129018606 19591789 44 18268155249529295651 20510252 161 18412825797945003569 20645476 183 18187933815629792780 20645477 70 16463879087973553039 21285901 2 18201723993782068903 21452121 199 17613996713174124118 21665056 4 18336834078367894906 23402539 116 18340192094089515399 23419403 2 17202465861911955969 23557571 272 18269843171702951868 23559900 14 18129380394299514950 2748010 2 17693081277324464177 3084891 72 18337662105303093683 314173 41 17831581250859346450 46194498 28 16683957249742846031 7364860 26 17401483745654932441 81228 2 18340217387204695113 8809292 202 18342178886131724398 9709674 26 18272373083676373454 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 376.14 5.77 4.38 1.04 6.8 0.73 0 1.6 1.2 -4.85 -0.86 0.17 0.05 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 813.883 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.11 10 0.31 11 0.4 12 -0.15 13 0.57 14 0.11 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.57 20 0.37 21 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 4 -0.7 5 -0.62 6 0.09 7 0.12 8 0.28 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 6 5 11 16 17 18 19 rings 6 6 7 9 12 14 15 rings 7 3 4 6 7 8 10 13 rings 19 0 0 0 0 0 0 0 1 3