68978977 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 21 22 22 22 7 12 8 21 9 22 23 41 23 8 9 14 10 11 10 11 24 25 13 26 27 15 16 20 28 17 29 18 30 19 31 19 32 33 23 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 14 6 28 20 34 23 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 -2.091 2.1498 1.8523 6.3406 6.3643 2.0435 -0.7351 1.4236 1.2741 0.0343 -0.1152 -2.816 -4.285 3.4971 -5.0202 -4.9154 -6.3857 -6.2809 -7.0161 4.2995 2.5746 2.0456 5.7614 -0.4509 -0.6554 -2.5406 -2.6257 3.9256 -4.5404 -4.3534 -6.9581 -6.7717 -8.0792 3.8984 1.7088 3.1824 3.1823 1.081 2.6666 2.5559 7.3168 -0.489 -2.5537 2.1685 0.8164 0.0816 -0.1896 -0.3909 -1.4261 0.9463 -1.5267 0.8457 0.7121 0.4059 -0.0845 0.4888 0.0385 0.2043 -0.2461 -0.1633 0.3246 -3.3101 2.9694 0.378 -2.4894 1.7645 1.1291 1.4616 -0.395 0.7716 -0.032 0.2682 -0.5329 -0.3853 0.6194 -3.7119 -2.7011 -4.1464 3.2342 2.4495 3.8891 0.8707 0.0988 0.7391 -0.1199 -1.5577 0.6019 0.3117 0.1683 0.4915 0.06 0.4198 -0.0117 -0.1614 -0.1682 0.3874 1.0143 -1.357 1.008 -1.3632 -0.1807 -0.6165 -0.3922 1.0435 -0.4157 0.5606 -0.2139 -1.1392 0.6183 1.3378 1.9475 -2.2845 1.9288 -2.2887 -0.1856 -1.5807 -0.9281 -1.0683 -0.0356 1.4883 1.7797 0.7447 -1.4771 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C892100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.0192 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18333731321284821505 10693767 8 18059295358112934310 11646440 116 18272375282277967568 11719270 70 18260259729444908506 11796584 16 15123792894114969324 12166972 35 17346599698620091385 12236239 1 17847062169052296897 12403259 415 18187916305549722365 12730499 353 18334579057302325163 13540713 4 18051981621449295200 13540713 5 18053110523480145056 13836976 161 18260833713137001966 13899415 154 18413111662716251736 14170010 4 18412822512437895104 14849402 71 18199749305063928744 15183329 4 18272092707689096684 15537594 2 18272645745290691079 15849732 13 16774079587606462276 1601671 61 18410009931802930466 18681886 176 17346590906963979819 20645477 70 18335979753802214651 21033648 29 17749936826856765661 21267235 1 18272937150468971533 21344244 181 17846230925493731782 21521721 280 18338239362066774280 21641784 216 18041856008052517668 220451 1 18060417993981287503 22224240 67 18410287034682366570 23536379 177 16271930410707465393 23557571 272 17095797742714283861 23559900 14 18334573598784046313 23569943 247 17700990846496232910 3178227 256 18336555991993650881 335352 9 18409450310955520460 34797466 226 16415478277228497592 3545911 37 18334294284296925323 4072396 5 18261099769661375850 4073 2 17894918404399222083 4340502 62 16081085978978598994 59755656 215 18407758131688558437 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.98 17 2.26 1.09 12.81 0.78 -0.2 -1.78 -3.49 -3.32 0.45 0.51 -0.1 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 940.575 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 35 24 11 27 32 21 25 15 23 22 20 34 28 7 14 13 12 19 17 29 9 8 31 6 10 39 37 26 2 33 3 4 36 5 30 18 16 38 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.36 10 -0.15 11 -0.15 12 0.42 13 -0.14 14 -0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 0.28 22 0.28 23 0.71 24 0.15 25 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.65 41 0.5 5 -0.57 6 0.03 7 0.08 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 6 13 15 16 17 18 19 rings 6 6 7 8 9 10 11 rings 23 0 0 0 1 1 0 0 1 1