53301932 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 47 48 16 16 8 8 8 8 8 7 7 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 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 21 22 22 23 23 24 24 25 25 26 26 28 28 28 13 18 20 10 14 19 40 19 21 27 28 18 20 39 20 21 41 11 15 16 12 29 30 13 17 14 31 32 34 37 38 33 35 36 18 19 22 23 24 25 42 26 43 27 44 27 45 46 47 48 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -2.4119 0.4175 -6.3199 -3.0076 -1.053 1.9757 8.2388 -0.2582 2.0531 -6.3449 -5.1169 -3.8734 -3.9444 -5.2112 -6.4244 -7.6258 -2.5243 -1.6266 -2.1075 0.7047 2.608 4.0916 4.7375 4.8394 6.131 6.233 6.8787 8.941 -5.2635 -5.018 -5.3639 -5.2135 -7.6399 -6.5828 -7.7251 -8.5121 -5.5127 -7.2468 0.1398 -2.7066 2.6936 4.1732 4.3821 6.6287 6.7526 10.0107 8.7347 8.7447 -1.8982 -3.0176 -1.1725 2.5159 2.458 1.1672 0.325 -0.4619 -1.0613 0.2395 0.9362 0.1398 -1.1839 -1.9184 0.4835 0.7846 0.572 -0.4383 1.8944 -1.4558 0.168 0.21 1.0953 -0.6366 1.1339 -0.5981 0.2871 -0.5679 1.0084 1.9537 -2.0761 -2.8965 0.5776 1.544 1.8651 0.2936 0.171 -0.0913 0.4736 3.4139 -1.8215 1.7597 -1.3129 1.8248 -1.2763 -0.4047 -1.6144 -0.3456 -0.4297 0.9006 0.0144 1.4921 0.3332 -0.4783 -0.3293 0.0269 0.2424 -0.2901 0.3509 0.1276 -0.2491 -0.5188 -1.8056 0.3564 0.2794 0.0065 0.6731 0.3572 -0.1495 -0.196 -1.059 0.6224 -1.1038 0.5776 -0.2854 0.5341 1.4368 -0.044 -1.5914 -0.0273 1.4328 -2.0296 0.2095 -0.0619 -2.3244 -2.2464 -0.0045 1.7477 0.4485 -1.7081 1.3383 -1.7788 1.246 0.367 0.285 1.5885 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D52AC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.9412 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.124 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122061996605343234 10299344 5 18260829302553897670 10411042 1 18055067933963228007 10670039 82 18343299245230367544 10730089 173 18342176674160425855 11135926 11 18408600340938214495 11315181 36 18410577305287992505 11524674 6 15985104132527064687 11578080 2 17533200987325330973 12107698 1 17632576058881723160 12166972 35 18041279962569431804 12236239 1 18260266364820792031 12788726 201 17988360352809320785 12838862 33 18337375093801990261 13533116 47 18040989614743909306 13685833 64 11167941368136834814 13911987 19 18340756067294978623 13914758 101 17168137914781298948 14068700 675 18342175600419290469 14123256 10 18272089391874052076 14251764 18 18334294271665269922 14294032 229 18268434538152193609 14394314 77 18411141299272531529 15131766 46 16228604293429801172 15183329 4 18409174307798988198 15419008 47 16917344840403695400 1577012 14 18339645533921342608 18681886 176 18338228366322242538 21267235 1 18341615971023585075 21792961 116 18334292077074216155 22224240 67 13045944625133229952 23559900 14 18199742716884426001 23569917 315 18333739013767298026 3004659 81 18334855056243439840 335352 9 18342173380606325269 34797466 226 17132120165183111112 350125 39 18409728465052365360 4073 2 17458913759784458826 4325135 7 18411982455330825340 437815 12 16487254387435958705 5486654 2 18412262848403441451 59755656 215 18273217482425543998 59755656 520 17603863446377603643 6138700 20 18409730672755128849 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 544.62 23.58 2.25 1.02 25.52 0.57 0.13 -2.98 2.76 -1.62 -0.53 -0.48 -0.26 -1.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1143.112 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 7 16 14 2 9 10 15 8 11 12 17 3 13 4 5 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.08 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.54 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 3 -0.56 39 0.37 4 -0.65 40 0.5 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.49 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 3 4 5 19 anion 5 1 12 13 17 18 rings 6 22 23 24 25 26 27 rings 6 3 10 11 12 13 14 rings 28 0 0 0 0 0 0 0 1 11