25244281 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 61 62 63 64 65 66 67 68 69 70 71 72 8 8 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 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 1 -1 4 -1 1 2 2 3 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 28 29 30 31 31 31 32 34 34 34 35 35 36 36 36 37 37 37 38 38 39 39 40 40 41 41 42 42 43 43 43 17 33 43 33 44 44 11 16 19 22 46 14 21 24 25 52 11 14 15 12 13 17 16 31 18 17 33 23 20 35 23 27 21 34 30 26 32 45 28 30 29 32 27 36 38 29 37 39 47 48 49 50 51 53 54 55 40 56 57 58 59 60 61 62 41 63 42 64 44 65 66 67 68 69 70 71 72 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 35 18 56 40 65 44 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 -3.1913 -3.9263 -5.2086 -6.6098 -7.6287 0.4869 3.1107 -0.6611 2.131 -1.9049 -0.7494 -1.0834 0.1286 -1.7811 -2.8424 1.0248 -2.3673 -2.8452 3.3298 -2.2464 -0.8742 4.2459 2.4405 1.3882 3.4273 5.3102 4.7735 2.2337 3.5058 0.041 0.2662 4.4305 -4.1403 -2.8055 -4.117 6.727 1.8728 5.5085 4.6708 -5.2805 5.2378 5.711 -5.1066 -6.6325 2.7787 2.2118 -0.2437 -0.0183 -0.3786 1.2925 5.4351 1.7835 -2.1778 -3.812 -2.8585 -4.1027 7.1308 7.3769 6.7954 2.2829 0.7887 2.2674 6.3522 4.7482 -5.2686 5.8405 4.4253 6.5396 5.7357 -4.7998 -5.7474 -5.6509 -3.96 -0.3108 -1.5922 -0.0689 1.5659 -1.6825 -0.7705 1.1527 2.1466 -0.9155 -1.805 -3.1475 -3.8825 0.5055 -1.7305 -2.9569 -3.1233 1.2936 -2.1211 2.4886 2.4192 -0.0204 -3.1279 3.2568 2.272 -1.0066 -2.2563 4.1079 3.4914 3.402 -5.3181 1.3069 -1.2228 3.7265 0.8496 -0.5914 5.435 -3.4716 4.0221 1.4221 -4.3086 3.3296 0.2803 0.9166 -4.1564 -0.3899 4.3874 -5.4981 -5.9263 -5.6745 1.6981 1.3776 4.0579 3.5811 4.534 -0.0257 -0.0824 -1.4469 0.0841 5.5684 5.5675 6.2306 -3.676 5.1071 2.2787 -5.1989 -4.1327 3.8771 2.2491 1.0964 0.6897 -0.4633 -1.3742 -2.1916 -0.7517 2.2108 0.9852 0.1922 0.2037 -0.0418 0.3998 -0.2276 -0.1513 -0.5807 -0.4455 0.1396 -0.7522 -0.0198 -0.9314 0.7888 0.3496 0.9239 0.4405 0.3457 0.2408 0.0494 -0.0526 0.6257 0.6273 -0.6334 -0.7003 0.4762 -0.7831 0.2375 -1.2105 1.5455 1.2547 0.859 -1.1811 0.8664 -1.304 0.8969 1.8685 -1.8715 -2.7448 1.4214 0.3299 -0.0474 0.8361 -1.8251 -0.1405 -0.6555 0.3766 0.9566 2.3798 1.9467 0.8078 1.8975 -0.0224 1.0672 1.718 -2.1878 -1.255 -0.5407 0.2134 -1.3527 0.2224 2.0141 2.5656 -2.3096 -1.9387 -3.4044 -1.9591 -3.3343 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181327900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 166.2049 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.642 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18124582344457055104 1100329 8 18341613732918109209 11135926 11 18263360451315091396 11445158 3 18334582313103846333 11513181 2 18130237038058287462 12440605 4 18196384838738578555 12788726 201 18058739133444911656 14117953 113 18052532175499450204 14394314 77 18272087205725916217 14395042 24 18340758231589094171 14790565 3 18341338898340795609 15001296 14 18409167744144538785 15064981 194 18268147737437063647 15250474 111 18340203106876668668 15297060 5 17917710197431057338 15320467 1 17475226900130408470 15328829 1 17703498923366727605 15351339 4 17978219792935966304 15400415 2 17686896528846035108 15927050 60 18124044673794498410 16112460 7 18339929315095115416 16628084 112 18408326558227124153 17627616 140 18337110180640886956 19302320 297 18338805515896857227 19611394 137 18189072927183684155 20764821 26 18410571833884590892 25019877 29 17416955132646755799 437795 96 16752404584380847290 44344687 77 16255867980435745478 463206 1 18342176708346357640 6371009 1 18340751681553295350 9961470 85 18200018681132986728 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.23 14.92 7.81 1.64 6.42 0.43 0.41 0.8 -3.71 -8.29 1.7 1.81 0.26 -5.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1923.833 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 455 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.85 10 0.03 11 0.42 12 0.01 13 -0.14 14 0.42 15 0.01 16 0.17 17 -0.15 18 0.01 19 0.1 2 -0.43 20 -0.14 21 0.17 22 0.1 23 -0.15 24 -0.2 25 -0.2 26 -0.14 28 -0.18 29 -0.05 3 -0.57 30 -0.11 31 0.14 32 -0.11 33 0.71 34 0.14 35 -0.15 36 0.14 37 0.18 38 -0.15 39 -0.1 4 -0.9 40 -0.4 41 -0.3 42 -0.3 43 0.28 44 1.05 45 0.15 46 0.4 47 0.15 5 -0.9 51 0.15 52 0.27 56 0.15 6 -0.62 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.6 8 -0.62 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 3 acceptor 1 4 acceptor 1 41 hydrophobe 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 1 9 cation 1 9 donor 3 4 5 44 anion 5 10 11 12 15 17 rings 5 6 11 12 13 16 rings 5 7 19 22 26 27 rings 5 8 14 18 20 21 rings 5 9 24 25 28 29 rings 44 0 0 0 1 1 0 0 1 1001