40625943 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 16 8 8 8 8 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 4 -1 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 11 12 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 21 22 24 24 24 25 25 25 26 26 26 10 13 15 24 11 25 23 23 10 14 9 10 12 9 11 16 27 15 23 28 29 14 19 20 17 18 30 18 31 32 21 33 22 34 22 35 36 26 37 38 42 43 44 39 40 41 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 10 12 9 27 8 2 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 -2.5667 4.8624 2.1797 -0.497 1.6396 -2.9697 -0.6572 1.6642 0.2279 -2.0403 2.5893 -0.0674 -4.1926 -4.2098 3.9476 2.0973 4.3808 3.4557 -5.3681 -5.4487 -6.5807 -6.6228 0.4035 5.6522 2.1147 6.0059 -0.1027 -0.8308 0.739 1.3894 5.4364 3.7932 -5.3428 -5.4931 -7.5023 -7.5753 6.566 5.1067 5.099 6.5502 6.6229 1.7383 3.1106 1.4322 0.4316 -0.2699 -0.5532 -2.4474 -1.916 0.0737 0.4181 1.3068 1.1857 0.2916 0.4364 -0.3164 0.181 0.0079 0.5731 2.314 1.58 2.4504 0.1407 -0.2134 -0.0797 -0.2548 -1.6981 -1.0499 -0.2309 -2.3612 1.77 -0.4466 0.2382 3.0014 1.7038 3.2356 0.2764 -0.3514 -0.1146 -0.4252 -0.4963 -1.2556 -2.9167 -2.1839 -2.9811 -1.1061 0.0114 0.6059 -1.4067 -0.8261 -1.4028 0.7743 1.3941 1.1156 0.4757 0.0195 -0.2651 0.2147 -0.5568 1.6948 -0.89 0.4972 -0.2708 0.882 0.5919 1.1682 -1.657 1.1371 -0.9991 0.3797 1.2484 0.0697 -2.7895 -0.5989 -1.1196 2.4721 2.1844 1.339 0.818 1.8383 -2.7338 2.2138 -1.5742 0.874 0.3114 0.9992 -0.8602 -1.5323 0.0573 -3.3261 -3.1738 -2.9669 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026BE71700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.8086 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.804 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 17022898995641021476 10693767 8 18341603777116209286 11488393 25 18115870685632897587 11578080 2 17971202671284239356 12107183 9 16339798724279293475 12107698 1 18202846534813755088 12166972 35 17385730196376458517 12236239 1 17775286084419636585 12403259 415 18040712588794218941 12516196 113 10592045765205571123 12616971 3 17418372510630284861 12788726 201 13326313462997435859 13533116 47 18202282511677289576 1361 2 18059577941143799150 13782708 43 18335424594940385491 14294032 229 16734661958866024581 15183329 4 17275108349128862925 15849732 13 16805321119898721180 17349148 13 17632305570631146458 18681886 176 16732988660258749572 19784866 140 18411979135595652473 20028762 73 17346598556580771134 20511986 3 16486966285245770365 20832881 197 18341335509300557992 21033648 29 18114166562589171884 21033650 10 15337187253543326001 21521239 73 18341606036184221039 21781051 124 17241628233032336987 22149856 69 17822870731988812801 22393880 68 18334284367059332823 23536379 177 17489872656921162881 23559900 14 17894918463800880556 23569914 152 17330524585746041215 23569943 247 18266459810989526099 3004659 81 16702028603507332972 34797466 226 17313392261597137372 3729539 64 18261675848834494522 4340502 62 18410009983558887363 465052 167 18202286892601713406 5104073 3 16916785253436124363 58260988 393 14117525298862754250 59755656 215 17821726109233005283 6669772 16 18338789117933143626 9981440 41 16333822186919271049 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 510.46 14.94 2.02 1.77 11.54 0.09 0.58 -3.29 2.19 -4.01 -0.66 0.45 -0.53 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.079 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 60 56 61 22 40 45 63 6 34 23 16 36 39 51 28 55 31 44 20 50 25 30 24 46 64 4 18 12 26 41 65 57 37 62 58 17 33 32 66 7 53 49 19 54 8 13 27 21 59 42 3 52 48 43 14 9 5 29 47 15 10 38 11 2 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 0.33 11 0.08 12 0.03 13 0.04 14 0.23 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.91 24 0.28 25 0.28 27 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.9 5 -0.9 6 -0.57 7 -0.09 8 0.03 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 23 anion 5 1 6 10 13 14 rings 6 13 14 19 20 21 22 rings 6 8 11 15 16 17 18 rings 26 0 0 0 1 1 0 0 1 1