60374472 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 16 9 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 13 13 13 13 14 14 15 15 16 16 17 19 19 19 20 21 21 22 22 23 23 24 9 14 20 12 18 10 12 19 7 18 33 9 11 11 12 15 17 16 25 26 27 14 18 28 29 30 31 17 32 20 21 34 35 36 37 22 23 38 24 39 24 40 41 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 -4.4157 3.378 0.9321 -5.887 1.6198 -3.9296 -2.93 -0.5452 -3.024 2.9042 -1.6708 0.7211 -6.0551 -5.4575 -0.6468 4.0612 -1.8696 -5.2764 1.3302 4.2372 4.9609 5.3131 6.0369 6.213 2.8999 3.0031 -1.5652 -7.0549 -6.1982 -6.2557 -4.8984 0.2115 -3.5707 -1.9045 1.8983 0.2737 1.6282 4.8363 5.4499 6.7374 7.0506 2.2315 1.1101 -0.6718 -2.2368 -0.9006 -1.1541 -0.1586 0.092 1.2325 -1.5306 -0.7009 -0.5155 0.1124 1.0421 1.462 -0.6994 2.0207 -1.1603 -0.6972 0.5964 -1.2253 1.3663 -0.4554 0.8405 -2.5213 -1.6953 -1.7793 -0.1756 0.5589 1.6126 0.5229 2.1076 -2.1 3.1048 0.1661 -0.5171 -1.5881 -2.233 2.3752 -0.8647 1.4401 -0.5242 1.2821 2.3039 -0.2578 0.0816 0.0116 0.1427 0.7176 -0.0252 0.3798 0.5031 1.0937 -0.3538 -1.3791 0.576 -0.0943 0.2098 -0.2135 -1.3311 0.3908 -1.0212 -0.0511 -1.4632 -0.9782 -0.0905 1.4588 0.6317 -0.7061 0.6372 -1.8653 -2.1646 0.7395 0.13 0.0981 -1.6896 -1.5326 -1.893 -1.4086 0.3268 -2.1852 -1.3223 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03993DC800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.6614 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.452 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18261396620515803056 10595046 47 18334575715717470426 10692045 39 12324507719688847736 11089746 13 16732987539831272524 11488393 25 16628855980045778902 11524674 6 15841552994454406087 12166972 35 18187370943128604364 12236239 1 17749105573884325075 12616971 3 14117514354747507057 12821665 9 18261398896516004957 13533116 47 17458617879402931050 13631057 29 16733274572786153011 13690498 29 18336259154963791007 13782708 43 17418092113468735078 14251758 9 10447929477343884945 14251764 18 10087633802109367298 14251764 30 16343984710463272940 14466204 15 8646772205353241031 14528608 73 18333732412127029228 14790565 3 17619631285656525641 15142383 8 11023833842599243458 15183329 4 18412826854454217241 15348495 7 8502360127330493182 18222031 100 15913320278208602058 20511986 3 17749094583200015335 20871999 31 18411134706591845977 21267235 1 18338518642895185443 21403212 168 10447661158184239635 22061861 79 17703789210598094516 221357 26 18202004318045283704 22950370 63 14045740426383399992 23522609 53 13253960211621179994 23557571 272 18342182154480608325 23559900 14 18341044194406208785 255183 451 17978224191537223063 2767999 5 16443065001951008198 2838139 119 15502374530388517055 312425 54 10663820750295202540 335352 9 18410849959746939317 3472631 163 17168154472549845876 34797466 226 18272375282251333620 351380 3 14405186153528453262 4072396 5 14201393885423527298 4325135 7 18335421274787968141 46194498 28 18060706087555550564 465052 167 16343706572797457614 474 4 17530693099791325744 497634 4 18130514058921932817 5207 217 18408042931112380868 5283173 99 18336824191680435141 53794403 172 17897172531695558268 543368 44 17603586318524286261 67856867 119 18042113272498585786 7237137 82 18260259738435223925 7495541 125 17918267658368275162 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.78 16.49 1.96 1.3 2.02 0.31 0.15 0.09 -6.9 -1.79 -0.08 0.87 -0.08 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 995.62 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 116 41 136 128 103 99 59 61 123 127 46 139 144 67 22 129 133 82 143 15 70 106 31 107 153 146 71 147 102 39 132 57 29 69 20 25 108 101 3 140 28 64 156 68 32 112 154 74 48 14 76 126 89 30 130 122 40 110 53 36 100 49 75 54 19 81 55 90 157 84 8 72 95 9 63 150 148 47 4 104 105 145 65 158 125 27 114 51 17 44 142 79 73 118 33 121 16 141 111 138 78 109 91 86 137 152 155 52 58 124 120 24 149 13 96 131 92 43 115 62 97 56 94 6 80 151 88 66 38 5 18 93 21 87 77 135 23 11 10 134 113 37 12 117 7 45 60 42 83 2 34 50 119 35 85 98 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.33 10 0.44 11 -0.15 12 0.54 13 0.06 14 0.23 15 -0.15 16 -0.14 17 -0.15 18 0.57 19 0.3 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 0.15 3 -0.57 32 0.15 33 0.37 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.66 6 -0.55 7 0.12 8 0.09 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 3 acceptor 1 4 acceptor 1 6 donor 6 16 20 21 22 23 24 rings 6 7 8 9 11 15 17 rings 7 1 6 7 9 13 14 18 rings 24 0 0 0 0 0 0 0 1 3