10314057 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 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 13 14 15 16 17 17 19 19 20 20 21 21 22 23 23 23 24 24 24 18 24 18 6 11 13 10 16 35 6 7 10 12 8 25 11 26 27 9 28 29 14 15 30 14 31 32 16 17 15 33 34 18 19 20 21 36 23 37 22 38 22 39 40 41 42 43 44 45 46 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 10 7 12 2 1 6 3 8 5 25 2 1 9 8 15 14 30 2 1 15 9 13 19 23 37 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 -1.4635 -2.8251 -0.2126 0.9364 0.8126 0.3195 0.6364 -0.7632 -1.862 0.042 0.4944 2.242 -1.6818 -1.2302 -2.3587 2.2416 3.4214 -1.9458 -3.3445 3.4205 4.6154 4.6153 -4.0419 -2.0682 1.1505 -0.2701 1.4733 -1.1841 -0.3205 -2.6801 1.4859 -0.003 -1.9802 -2.0818 0.6873 3.4298 -3.656 3.4271 5.5596 5.5596 -5.0239 -4.2462 -3.4971 -1.5948 -3.1377 -1.9044 2.7822 2.2065 -2.894 1.6516 -0.7109 -1.758 -1.3914 -1.1843 -0.5334 0.6366 -2.8604 -0.2159 -2.8979 0.6876 -1.5414 1.1822 -0.9106 1.965 -1.2615 1.8997 -0.186 1.2038 0.0527 4.0779 -2.1353 -1.0434 -1.229 -1.9719 -0.4467 -0.2563 -3.3104 -3.4263 -3.5095 -3.4385 2.6257 -1.9854 -2.0153 2.9711 -0.7032 1.7422 -0.0967 0.4769 0.7585 4.6324 3.9857 4.6201 0.542 -1.2396 -0.1457 0.3389 0.0963 -0.9445 1.4709 -1.8754 -1.0026 0.068 1.1348 -0.0324 -0.007 -0.3637 0.0194 0.1665 -0.229 -0.428 0.8861 0.2018 -0.218 -0.0005 0.9539 0.6081 -1.5519 1.9821 2.1601 -2.5143 -2.5585 -1.678 1.0013 1.9297 0.8542 -0.8759 0.2698 -0.3704 1.6045 0.3695 -0.3674 0.0123 1.4182 -0.0306 1.5862 1.4226 0.82 -0.3281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009D614900000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.738 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18338793395746781649 10863032 1 18117843191964591595 10948715 1 18266741272795581719 10967382 1 18194682794020725482 1100329 8 17977671132428714939 11578080 2 16663172781598989199 12011746 2 18336261345011794919 12173636 292 18410289211956433684 12403814 3 18272369823184278943 12553582 1 18123746719345057012 12788726 201 18263077876614996480 13027679 85 17975410531873495311 13140716 1 18265336298851825930 13583140 156 16589404545226666712 138480 1 16754095632842509725 14142880 1 17822279193546256396 14223421 5 18262240993568425115 14251751 93 18410573946829158928 14251757 17 17843701975455087070 14787075 74 17680711732852205123 14790565 3 18411146839701176289 14955137 171 18048055226740523163 15209289 33 18334577992303423034 16752209 62 18337370717230055870 16945 1 18410564115475308798 17980427 23 17701276934852640843 19591789 44 18338520724930872658 19930381 70 16322589657364556090 20510252 161 18411135874401191184 20600515 1 18190193454222835591 21330990 113 18339379546533579535 22182313 1 17987249837048207414 2334 1 18410567397051713076 23419403 2 16983820102032545719 23558518 356 18335425660181523234 23559900 14 18271239423322919286 2748010 2 18411410696536824892 283562 15 18335698373013526107 350125 39 18337680728191215584 5104073 3 18267582601766528506 81228 2 18053083310019081864 9709674 26 18342176713437494134 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.21 6.49 3.82 1.16 5.42 2.04 -0.16 1.91 0.54 -2.6 0.61 -0.56 -0.35 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1061.126 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 4 3 1 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.43 10 -0.04 11 0.27 12 -0.14 13 0.41 14 -0.12 15 -0.28 16 0.1 17 -0.15 18 0.71 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.28 3 -0.81 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 5 0.28 6 0.27 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 23 hydrophobe 1 3 cation 1 4 cation 1 4 donor 5 3 5 6 7 11 rings 5 4 5 10 12 16 rings 6 12 16 17 20 21 22 rings 6 3 6 8 9 13 15 rings 6 5 6 8 9 10 14 rings 24 3 3 0 1 1 0 0 1 3