56143295 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 17 16 16 8 8 8 8 8 7 7 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 2 2 2 3 3 3 3 6 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 23 24 24 25 25 27 27 28 28 29 29 30 30 31 31 32 19 4 5 9 17 7 8 24 27 26 13 15 25 26 54 12 13 16 33 14 36 37 34 35 15 38 39 40 41 42 43 44 18 19 20 45 21 22 26 22 46 47 24 25 48 49 50 51 52 53 28 29 30 55 31 56 32 57 32 58 59 1 2 2 1 1 2 2 1 1 2 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 12 13 16 33 3 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 -5.2789 -2.7181 4.5974 -1.396 -3.7938 0.468 5.9517 3.9915 -3.2417 1.2251 -4.5264 -3.6146 -3.7756 -3.0173 -2.2987 -5.0711 -2.5591 -1.275 -3.669 -1.1006 -3.4948 -2.2107 3.4777 3.5464 2.5946 0.2378 4.5382 3.57 5.4601 3.5236 5.4139 4.4454 -5.3775 -2.948 -4.4694 -4.1806 -2.8038 -2.3188 -3.8186 -1.4358 -1.9311 -4.2628 -5.63 -5.7494 -0.415 -4.349 -2.0968 4.4854 3.1007 3.9466 2.5569 2.9683 2.6114 0.9851 2.8375 6.2179 2.7683 6.1306 4.4088 1.3502 -0.375 0.2501 -0.8146 -0.2983 4.3224 0.7562 0.1422 -1.3033 3.0783 -3.2269 -3.2622 -2.6584 -1.8839 -1.3386 -4.6195 1.2078 1.7214 1.9411 2.9683 3.188 3.7015 2.6661 1.225 3.5384 3.5054 -1.3599 -2.2761 -1.7141 -3.5465 -2.9845 -3.9006 -2.5687 -3.315 -2.582 -3.5947 -3.9861 -1.9443 -1.1939 -1.9679 -0.3418 -5.3215 -5.0157 -4.5894 1.128 3.7727 4.6769 3.0977 2.6883 1.1821 0.7571 3.5413 4.5707 2.4599 -2.0188 -1.0136 -4.2592 -3.2599 -4.8894 0.4939 1.4771 -0.8317 1.8663 2.4414 -1.1663 -0.6888 -2.1476 0.1344 0.6381 -0.7436 -1.9773 0.4662 -2.2496 -1.021 -0.4351 0.7123 0.5313 0.2927 -0.0692 -0.308 -0.489 -0.2884 0.1986 0.5964 -0.2573 -0.1035 -0.5143 0.8815 0.06 1.4556 1.0449 -0.9656 0.7609 1.3106 -2.8553 -1.8256 -3.0916 -2.5426 -0.7735 -1.2716 -0.204 -1.2894 0.4241 0.8235 -0.6399 -0.9548 -0.315 -1.3185 1.2167 0.1853 1.6259 0.2306 1.4053 -1.2741 1.2205 -0.2582 2.2237 1.4927 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0358ADBF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.986 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.709 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 17902776475904958074 10622 236 18129091411066226887 10928967 22 18267325208360235260 11135609 99 18119527632133132674 12422481 6 17701563889980430087 13165053 137 16680060017587024467 152267 14 18267582412693339422 15250474 111 18409446964812155782 15361156 5 18189630495184652804 19301676 85 18192986024716073807 19301679 30 18124316266811356699 19315092 285 17844811588661392064 20764821 26 18409726240649501374 20775530 9 17987232411890964621 21458453 9 17912607347588052914 21703447 108 18126838520124970368 3383291 50 18123464973848658497 354706 35 17610629987406475292 437795 96 17839742569680932230 4394409 98 17541078888663326533 44344687 77 18046353191647854067 4573279 79 12028363213385316573 463206 1 18267299842367898136 5085150 59 17470430842984202368 5309563 4 18267306619530742822 6422251 121 18264199399845279631 70251023 43 18192426601020168145 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 628.81 13.89 7.17 1.66 11.17 0.32 0.09 11.63 -0.52 -2.44 1.03 -0.69 0.95 -2.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1282.848 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363.6 Conformer RMSD 7 2012.01.18 1.6 Diverse Conformer ID List 6 2012.02.08 1 61 60 27 22 59 36 39 9 44 43 85 34 23 77 82 57 86 25 47 63 12 8 40 88 72 81 33 17 71 68 83 65 51 16 80 69 53 79 73 14 15 74 62 37 11 32 46 13 76 67 3 55 5 66 18 45 19 29 54 87 38 75 64 48 50 42 56 28 78 70 21 26 10 2 4 58 24 52 41 20 49 31 35 6 84 7 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 10 -0.73 13 0.36 15 0.36 17 -0.01 18 -0.15 19 0.18 2 1.45 20 0.09 21 -0.15 22 -0.15 24 0.11 25 0.3 26 0.54 27 -0.01 28 -0.15 29 -0.15 3 1.2 30 -0.15 31 -0.15 32 -0.15 4 -0.65 45 0.15 46 0.15 47 0.15 5 -0.65 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.65 8 -0.65 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 17 18 19 20 21 22 rings 6 27 28 29 30 31 32 rings 6 9 11 12 13 14 15 rings 32 1 0 1 0 0 0 0 1 2