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-0.4711 2.18 -7.6352 -4.3154 -0.3835 0.4073 3.1519 1.8428 -7.0355 -5.952 -6.4437 -5.3109 -4.8265 -3.0033 -2.7556 -1.9426 -1.4398 -0.6632 -1.1367 1.7691 2.6708 1.2398 3.5121 2.9609 3.1455 4.8031 3.9625 3.7984 4.0129 4.313 5.0487 4.4961 -7.8072 -7.2239 -6.0622 -5.5401 -6.385 -4.8591 -5.7194 -5.1929 -4.0447 -3.556 -2.1086 -2.0457 -0.4495 0.1546 1.9019 2.0752 2.5552 5.6206 4.8711 4.0498 3.5541 4.1796 4.9835 4.9674 4.2653 6.0117 5.064 4.1736 4.1346 5.59 4.0942 3.6475 -0.7938 -0.4194 0.8135 -1.331 -2.8205 3.1121 -1.2736 -2.2611 -0.1052 0.5707 -1.573 -0.008 1.2775 -0.8832 1.6361 -0.4279 3.0078 -0.9835 -2.1526 3.5745 3.0075 -2.4836 2.788 2.7767 -3.8706 -3.57 2.245 -4.2821 1.2999 -4.6118 -1.7744 0.6355 -0.465 -2.7402 -3.0472 1.323 1.0895 -1.2312 -2.3161 1.9858 -1.8872 3.4834 2.9527 -2.3135 -0.6758 -0.1354 -1.9205 3.1363 3.356 -3.8608 2.3781 1.1739 2.7505 -5.1313 0.9076 1.1808 0.6875 -5.6574 -4.1734 -4.5745 -0.0056 1.478 -0.5226 0.177 -0.6112 0.0604 -0.9733 -1.0284 0.6021 0.1948 1.3759 0.6028 -0.5764 -0.086 -0.5545 0.1203 -0.7996 -0.1549 -1.3031 -0.1849 0.0991 0.0443 0.6078 1.4131 -0.7035 1.2863 -0.7128 1.6409 -1.7689 0.5631 1.6128 -1.893 1.1951 1.5836 2.3395 1.0915 -0.4336 1.2613 -0.2735 -1.5528 -0.7713 -0.7407 0.4997 -1.6888 -2.1545 0.1077 -1.2297 0.4398 2.2468 0.6494 2.2155 2.6564 -2.7541 -1.6185 -1.784 0.7282 2.2702 2.1191 0.7055 -1.8635 -2.8291 -1.9033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7B36400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.6832 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10050765 1 18341049701176878429 11014199 57 18122060073008471336 11513181 2 17826543186424120068 11534866 41 17916584207704383395 12342043 65 17244704808401833014 131258 43 18042392712146107990 13140716 1 18051136891234087128 13540713 4 18129678494678248373 13692114 37 17834119645567328763 13785724 45 18336819917960712917 14028597 1 17749666303387452896 14114211 68 18056171645340616996 14739800 52 17676487199352789969 15264996 154 18343578569267524874 15324884 4 17683836528203693934 15328829 1 17605850114418896365 15927050 60 18194395585537761103 1979834 28 18338803312446843384 20028762 73 17905328425123141511 21049683 271 18339353159098414902 22311459 1 18268708304094871021 23559900 14 18267596864951861071 249999 5 18410575041739779888 255183 451 18263074564984721566 4144715 1 18342452656533250953 5104073 3 18336250294551111611 5385378 56 18337104570970870169 6700243 42 17392170199664204990 9896288 288 16173981160451496384 9961470 85 18120105127891520760 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 634.07 15.09 7.04 1.5 27.78 1.59 0.04 10.85 3.21 -13.39 -0.56 -1.8 0.07 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1315.861 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365.3 Conformer RMSD 7 2010.09.21 1.4 Diverse Conformer ID List 6 2012.02.08 1 2 99 85 88 97 20 37 86 119 108 73 68 82 10 50 47 107 75 95 120 84 98 11 123 83 80 122 59 106 101 16 96 61 34 102 40 56 30 93 87 14 91 31 126 9 100 5 57 64 28 94 114 103 36 18 13 43 105 115 60 67 21 66 69 42 117 116 38 90 104 111 71 58 109 17 76 48 110 77 65 7 74 6 92 45 113 89 46 79 81 62 121 127 72 33 124 118 41 112 39 19 128 63 27 29 12 32 35 25 44 49 53 54 55 23 15 26 70 51 24 52 125 78 22 4 8 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.29 12 0.37 13 0.37 14 0.1 15 -0.15 16 -0.15 17 0.17 18 0.41 19 0.37 2 -0.08 20 0.51 21 0.17 22 0.43 23 -0.14 24 -0.15 25 0.05 26 0.18 27 0.17 28 -0.15 29 0.18 3 -0.34 30 -0.15 32 0.14 4 -0.84 42 0.15 43 0.15 46 0.4 49 0.15 5 -0.62 52 0.15 56 0.15 6 -0.87 7 -0.62 8 -0.57 9 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 31 hydrophobe 1 4 cation 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 5 2 8 22 23 25 rings 6 4 9 10 11 12 13 rings 6 5 14 15 16 17 18 rings 6 7 21 24 27 28 30 rings 32 0 0 0 0 0 0 0 1 2