56028163 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 55 56 57 58 59 60 16 8 8 8 7 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 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 25 25 26 27 28 28 28 29 30 31 31 32 32 33 33 34 15 19 14 27 29 26 10 11 14 12 13 15 15 18 22 26 55 10 12 35 36 37 38 13 39 40 41 42 43 44 16 17 45 46 20 21 19 25 47 23 48 24 49 23 24 50 51 52 53 54 27 30 29 30 31 32 56 33 57 34 58 34 59 60 1 1 2 1 1 2 1 1 1 1 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 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 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 55 56 57 58 59 60 -6.1519 -2.204 5.9993 3.4176 -4.2819 -6.6983 -6.2076 3.2891 -5.5906 -4.9267 -5.1053 -6.8992 -6.5726 -2.9107 -6.3687 -2.2884 -0.8193 -5.8886 -5.8123 0.0789 -0.3482 1.9192 1.4481 1.021 -5.6634 3.9411 5.4201 7.6243 7.3417 6.3704 8.9649 8.3082 9.9595 9.6344 -4.8919 -5.8123 -5.6363 -4.1645 -5.0623 -4.6535 -7.6467 -7.3147 -7.0684 -7.1098 -2.7595 -2.4627 -5.5821 -0.2759 -1.039 2.1367 1.3066 -6.6205 -5.091 -5.1063 3.8796 6.1882 9.2327 8.0483 11 10.4273 1.3547 -1.7732 -0.4551 1.9142 -1.9517 -0.3641 1.9206 -0.338 -1.2573 -2.409 -1.8418 -0.7837 -1.4668 -1.6656 0.9475 -1.1928 -0.9682 3.0791 2.9694 -2.0091 0.283 -0.5478 -1.7989 0.4932 4.3121 0.8394 0.7415 1.0102 -0.2945 1.6728 1.3681 -1.2813 0.3968 -0.9035 -0.4157 -1.5929 -3.2095 -2.853 -2.8226 -1.1384 -1.5855 0.0413 -1.2436 -2.3466 -0.2529 -1.9336 3.7326 -2.9888 1.1009 -2.6192 1.4882 4.753 4.0947 5.0569 -1.146 2.7034 2.3746 -2.2877 0.6606 -1.6359 -1.8091 1.2504 -0.1616 0.2802 0.2136 0.1853 0.7126 -0.3828 2.2144 1.4518 -1.0046 1.5771 -0.7769 0.2446 -0.1563 -1.0462 -0.871 0.0312 -1.3414 -1.1062 -0.4728 -0.5453 -0.9434 -0.3099 0.8115 0.0072 0.1189 0.4004 0.0089 0.4683 0.6263 -0.1768 0.4481 0.0534 2.2981 3.2345 1.2153 2.1024 -1.4939 -1.7043 1.6222 2.1686 -1.729 -0.3991 -1.3559 -1.835 -2.0713 -1.415 -0.2846 -1.1299 0.0007 1.1069 1.719 0.2342 -0.5692 0.7394 0.9332 -0.4828 0.6198 -0.0773 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0356EC0300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.1044 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.85 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18410291393969254821 10299344 5 13623521381765498906 10462385 53 16081084866307743640 10533779 47 18271261460278649178 10577160 183 17132106927329086198 10580692 12 18411698790169057758 10625338 86 18412824694159891016 10666366 153 18130797733601946358 10674148 151 17968090946256255840 11135926 11 16917356930589284495 11477941 20 14405187249209656587 12104220 1 13190336838589050941 12539745 222 17749112223174006155 12664476 115 18060699503333333665 13811026 1 18202566151496670564 13885169 127 18409446994613091684 13914758 101 18411419514373682978 14150023 24 18201998833441223086 14856354 85 16515684476933967487 15021287 119 15502382235918704543 15145344 5 17202775782641761778 15289351 153 18339634560717757642 15301273 46 18260266357006408398 15461852 350 12031789184506546392 15604295 49 18129653236171181632 19611394 137 18261680362808010913 21792965 68 17968648333694604053 23576562 1 11311765172757543458 2747138 104 12107784129826335934 4169191 19 17775569710563299239 437795 83 17846779568694629785 44802255 64 17775844610704625479 54039377 194 12757153510915357067 6201320 215 18272369724548296185 6691757 9 15984829293307065710 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 666.02 32.78 3.29 1.37 62.71 2.88 0.24 9.23 5.8 -8.14 0.34 -3.12 -0.31 2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1437.721 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.8 Conformer RMSD 7 2012.01.18 1.4 Diverse Conformer ID List 6 2012.02.08 1 70 27 76 77 19 66 62 30 28 15 49 29 6 61 33 75 44 64 16 32 21 52 20 9 43 68 58 54 73 42 11 35 47 69 63 57 3 34 12 13 10 25 55 60 17 53 2 31 7 65 23 51 5 46 40 4 67 38 45 26 18 14 41 56 36 8 37 39 22 50 48 59 74 24 78 72 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.08 10 0.3 11 0.3 12 0.37 13 0.37 14 0.57 15 0.46 16 0.2 17 -0.14 18 0.05 19 -0.11 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 0.18 26 0.71 27 0.05 29 0.14 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.82 60 0.15 7 -0.57 8 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 3 6 7 15 cation 5 1 7 15 18 19 rings 5 3 27 28 29 30 rings 6 17 20 21 22 23 24 rings 6 28 29 31 32 33 34 rings 7 5 6 9 10 11 12 13 rings 34 0 0 0 0 0 0 0 1 2