53245569 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 49 50 51 52 53 54 9 8 8 7 7 7 6 6 6 6 6 6 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 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 12 13 13 13 14 14 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 31 31 31 32 32 32 30 17 31 18 32 7 9 12 6 11 15 8 14 11 16 13 33 34 11 12 15 35 19 36 37 17 38 20 18 39 18 21 22 23 24 25 40 26 41 27 42 28 43 29 44 29 45 30 46 30 47 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 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 49 50 51 52 53 54 -7.2328 5.5769 5.2463 0.745 0.0677 -1.3855 1.9094 1.7788 0.9093 -0.7196 0.4317 -0.5102 1.2058 3.2148 -1.8311 2.8863 4.3276 4.1638 0.1321 -3.2442 0.2135 -0.9422 -4.2149 -3.6209 -0.7793 -1.9352 -5.5623 -4.9683 -1.8537 -5.939 6.1196 5.8107 1.6806 -0.0115 -1.3211 1.3122 2.1678 3.4104 2.7639 1.0489 -1.0182 -3.9412 -2.9042 -0.715 -2.7722 -6.3183 -5.2635 -2.6268 7.1177 5.4963 6.2073 6.1573 5.0789 6.6676 -0.8127 0.2317 -2.0666 0.6318 -2.7331 -2.7958 -0.0234 -1.2023 1.8512 -1.0021 -1.7008 0.1061 3.0482 0.4337 -1.8076 -1.8863 -0.2485 -1.403 3.2917 -1.548 2.6781 4.1306 -1.9155 -0.9322 2.9032 4.3556 -1.6674 -0.6839 3.7419 -1.0517 1.1637 -3.0868 1.7369 2.0556 0.7005 3.9445 2.9472 1.3192 -2.7868 2.0304 4.6124 -2.3918 -0.6796 2.4265 5.0079 -1.9522 -0.2149 3.9171 1.4498 2.0622 0.71 -2.6685 -3.8801 -3.5158 0.7567 0.6952 -0.8214 1.1835 -1.0649 -1.0322 0.6956 -0.0831 1.9701 0.1989 -0.3547 0.9049 1.0676 0.9394 -0.2913 -0.5914 0.4335 -0.3285 0.0353 -0.017 -1.2147 0.3317 -0.9489 1.1766 -2.1683 -0.6217 -0.6872 1.4383 -1.8718 0.5064 -0.2373 0.0006 2.7412 2.5344 1.3053 1.6927 0.5531 1.5368 -1.187 -1.4657 1.3028 -1.8867 1.95 -3.142 -0.3907 -1.4129 2.3723 -2.6142 0.1056 -0.2886 -1.2295 0.9508 0.1835 -0.5259 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032C768100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.7116 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.09 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18334859402575776348 10940486 97 17983859157409341119 11421498 54 17822002082298529659 12058002 1 17097239158654550242 12156800 1 18050879665727035733 12166972 35 18199466739940211435 12293681 25 17199113202283566422 12293681 4 18041003972244372051 12422481 6 18265913383706259353 12788726 201 18259976081382972984 13965767 371 17837742858503145209 14713325 29 18119811309203921134 14955137 171 18335993064048088331 15276724 80 18410294718400159484 15419008 47 17967243218538348005 15420108 30 17115765165358219264 15439362 3 18122905605766541457 15775530 1 17985232323516763392 16993438 75 18192991518037118033 17357779 13 18338498799291755365 17980427 26 16197590368080434056 1813 80 18335418006043477723 18336668 15 18342744056831483017 20642791 105 18194114110945697978 21133410 90 17489579044894986553 21285901 2 18272377455684269950 21304303 64 17971191671625061308 21360442 67 17469311545001978109 21641784 216 18115040644695569428 22182313 1 18128511835510362288 23559900 14 18267300010193792163 23845131 108 17473827225812714609 24771293 8 17986942154260041416 24771750 20 17539703807617896260 25223398 141 18191589649280286292 340366 18 18267304429466914143 4144715 1 18042973271497104203 4409770 3 18123464986427546655 469060 322 16732986362583147740 484989 97 18269271271211635468 513202 73 18263086509077729474 513532 50 17843133750891864909 7237137 82 18337965467891411940 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 624.59 12.4 5.25 1.5 1.15 6.25 0.11 -10.84 -1.39 1.13 2.02 0.68 0.94 1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1385.336 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 19 14 11 2 7 8 17 16 12 13 3 18 4 5 10 6 15 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 44 1 -0.19 10 0.03 11 0.35 12 -0.05 13 0.14 14 -0.15 15 0.35 16 -0.15 17 0.08 18 0.08 19 -0.14 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 0.28 32 0.28 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 10 11 15 rings 6 19 21 22 25 26 29 rings 6 20 23 24 27 28 30 rings 6 4 7 8 10 11 12 rings 6 7 8 14 16 17 18 rings 32 0 0 0 0 0 0 0 1 1