24180126 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 16 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 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 16 16 17 18 18 19 20 20 21 21 22 22 23 24 25 25 26 26 26 27 27 28 29 29 30 31 31 32 32 33 33 34 14 15 8 44 24 9 10 12 13 15 16 15 17 19 24 49 9 11 35 36 37 11 38 39 40 41 13 42 43 14 45 17 46 18 19 20 21 22 47 23 48 23 50 51 25 28 29 27 28 31 30 32 52 30 53 54 33 55 34 56 34 57 58 1 1 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 2 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 8 2 9 11 35 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 -0.8969 5.4909 -2.3154 2.0565 -0.9884 -2.7477 -2.1079 4.3456 3.2092 2.5939 3.8317 1.0156 0.1569 0.352 -1.6744 -1.6707 -2.7525 -3.7649 -3.4434 -5.09 -4.447 -6.0935 -5.772 -1.62 -0.1891 1.8923 2.5742 0.5104 0.4815 1.854 2.6123 3.9562 3.9849 4.6556 4.6189 3.0228 3.4621 2.8758 1.8921 4.5659 3.5417 1.4399 0.3733 5.7626 1.1754 -1.3493 -5.3599 -4.2903 -1.4263 -7.1252 -6.5547 0.005 -0.0438 2.358 2.1098 4.501 4.5302 5.7244 -4.061 -2.5741 3.6947 -2.2571 -2.6296 -2.1224 1.4012 -1.8148 -2.7615 -1.7913 -1.027 -3.2603 -3.3849 -4.2053 -2.8517 -1.672 -1.375 -0.4029 0.9393 -0.8261 1.8583 0.093 1.435 2.7042 2.8771 2.1658 3.2126 2.0118 3.9064 4.0743 1.3042 3.3665 1.4717 2.5007 -1.1378 -2.7175 -3.797 -2.627 -1.143 -0.9394 -0.0181 -4.2378 -2.9959 -3.0812 -4.8978 -1.3008 -1.8685 2.9124 0.6804 -0.2363 2.1494 1.2261 4.5882 4.8849 0.491 4.1638 0.797 2.6299 -2.2808 1.0533 0.597 1.0602 -0.1535 -1.4375 0.1474 0.6928 0.3104 2.3372 1.8953 1.2249 0.0181 -1.0335 -1.3094 0.5365 -0.2755 0.0441 0.2464 0.1489 0.5531 0.4557 0.6578 0.3194 0.1259 -0.9132 -0.2484 -0.7156 0.7799 0.5949 -1.7568 -0.4461 -1.9416 -1.2874 -0.1231 -0.7678 0.572 2.9903 2.8712 2.7018 1.5758 1.4928 2.076 0.2691 -1.1419 1.5005 -0.004 0.7251 -0.054 0.5376 0.8967 -1.2726 1.4438 1.1172 -2.2765 0.0553 -2.5951 -1.431 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0170F59E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.2615 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.176 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18123190375590199619 10190108 129 17612609113170068979 1100329 8 18409448076728793370 11285246 1 17188695784301583494 11513181 2 18272932713573070398 12156800 1 16700916876812973104 12202916 173 15822386642133232888 13642711 20 16179848833254551438 140371 6 17978793407282997737 14117953 113 18196650692523074605 14394314 77 18410858771654358280 14659021 117 17332801055245686216 14955137 171 18337393733965706635 15001296 14 18334862731528923700 15264996 154 18189353280963218919 15297060 5 17842839928369052762 15351339 4 18191862533916229634 15927050 60 18195810897229960212 15961568 22 18124031222237041371 17627616 140 18264201577023771003 17977149 70 17549273532310345054 19311894 1 18053391177896783286 19319366 153 18114187492185669160 20764821 26 18340188761237188892 21133410 171 16907164621278019214 22113638 7 18339913848986363183 25019877 29 17488158436341546150 3298306 158 18335990873582904429 338550 245 18334294266864186248 3388396 114 17045409632572816846 463206 1 18336264651952009664 474144 1 18260270720165413512 6287921 2 17478057051048793442 6700243 42 16405662662108055535 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 671.89 10.52 7.06 1.71 5.82 1.06 -0.2 -3.44 1.28 -3.76 -0.51 -1.65 1.32 -3.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1490.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 72 43 11 65 75 21 18 24 54 58 6 67 70 89 2 35 15 93 30 82 49 48 14 61 73 46 62 16 83 52 81 10 91 96 77 32 41 94 33 22 25 20 4 79 64 31 57 26 39 47 69 13 50 84 56 51 85 37 3 90 40 7 92 5 68 27 44 53 36 86 63 12 59 28 55 17 29 95 80 76 23 45 66 38 87 74 9 42 78 71 60 8 19 88 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.16 10 0.27 12 0.41 13 -0.17 14 -0.05 15 0.24 16 -0.3 17 0.17 18 0.05 19 0.12 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.81 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.55 8 0.28 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 7 donor 3 5 6 15 cation 5 1 5 13 14 15 rings 5 4 8 9 10 11 rings 5 5 6 15 16 17 rings 6 18 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 26 27 31 32 33 34 rings 34 1 1 0 0 0 0 0 1 2