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55 56 57 58 59 60 61 62 63 64 -4.4898 6.9219 5.2904 -0.7541 4.4599 -4.7842 1.9129 1.1703 0.9038 0.1997 -0.0585 2.8045 -1.707 3.889 -2.767 3.6702 -3.531 5.1146 4.6878 6.1256 5.9143 -4.8252 6.8353 5.4598 -4.6171 -5.3775 -4.9688 -4.0615 -5.7261 -5.5205 -3.87 -4.2451 -4.0566 2.5334 1.8886 0.6158 0.329 1.4164 0.7645 -0.3412 0.4914 -0.7503 3.2731 2.2156 -2.2076 -1.2034 -3.4846 -2.3754 2.7159 -4.0533 -2.8467 5.2918 7.0724 3.5279 7.405 7.337 -5.5514 -3.7707 -6.1608 -5.8026 -3.4401 -4.6288 -2.9978 -4.3995 1.3688 -1.188 -4.4117 3.3073 -2.3722 -3.1416 2.6001 3.8582 1.5466 4.3574 2.1222 2.0498 3.8149 1.1756 2.761 -0.194 2.3595 1.7327 -1.0048 0.9217 -0.4506 0.4677 -2.5758 -3.2185 -0.9077 0.9579 -1.8146 -1.4244 0.0704 -1.3007 -2.7914 -3.5997 -5.0762 2.8876 4.653 3.647 1.1646 0.691 4.7093 5.2204 2.3604 1.3079 2.8765 1.5048 4.7099 4.1075 3.1908 1.8829 -0.6317 3.2289 1.9673 2.8001 1.3661 -2.741 -3.0842 -2.7829 2.0204 -0.7727 0.4408 -1.975 -3.1978 -5.4736 -5.3158 -5.583 0.9629 0.603 0.5334 0.5836 -0.1289 -0.7254 -0.4073 -0.87 0.0619 0.2023 1.1031 -1.5169 1.5706 -0.9713 1.8742 -0.8213 0.6196 -0.6051 -0.3148 -0.0882 0.0477 -0.0141 0.3428 0.2912 0.163 -1.1909 -0.8587 1.3413 -2.2014 -2.0291 1.4815 0.4276 0.5336 0.4538 -1.1045 -1.7939 -0.7921 0.5132 1.0758 -0.2049 2.0231 1.3352 -2.0679 -2.2661 1.1796 2.5008 2.5864 2.398 -1.1043 0.2035 -0.1424 -0.7089 0.2066 -0.2926 1.1286 -0.6104 -1.3332 2.1617 -3.1253 -2.8357 2.3904 1.3779 0.6742 -0.3746 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009C079100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.7256 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.888 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18337387146177036330 10169797 241 17987810746971420300 10571361 74 18338235964494415994 10622 236 18411139125591343716 10908659 184 17772209732400314951 10928967 22 17697330873271673989 11211813 140 18043518422420339618 12174731 88 18338521811636609627 12559416 138 18201155576103678182 13165053 137 18270966722295027023 13947947 140 18265624354325511359 15351339 4 18260820540214550763 15419009 47 18260260820619919829 15467298 65 18409454661483662858 15728490 83 18336840761679919059 16992828 155 15886567713471331371 19301676 85 18336542712562010703 19303781 99 17822302236794820704 19304152 47 10375873013294059477 20156587 161 17605808409891755922 21458453 9 17489576892546047768 23559900 14 18339070623080269601 24983565 74 17614272274752307994 260245 28 18409444761241628330 3146122 67 18269857370564659174 32027 91 18411132571840891977 373842 8 18341333305850732638 437795 163 18265904725722285252 4394409 98 18190453866859333029 439807 62 18264212585821587703 49967989 163 18339660983177364374 613672 6 18059588996146473957 636783 102 18044920304589679378 6431902 208 18342461486305678605 7970288 3 18409449176546480168 9511036 111 18262787481418947978 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.57 19.43 6.79 1.57 13.92 2.53 0.25 18.59 3.24 -0.86 -2.21 -2.51 -0.52 -1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1402.198 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.7 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 60 20 78 54 133 66 74 106 5 55 19 165 158 149 104 111 10 7 144 52 163 45 128 46 119 138 127 131 43 173 15 35 176 150 126 30 49 155 41 73 48 47 76 11 125 21 109 79 31 3 64 75 88 53 162 81 166 18 57 136 82 124 137 68 44 14 36 175 123 40 72 61 157 170 152 101 39 65 90 169 178 24 130 6 27 167 22 37 85 4 140 135 17 23 114 51 12 154 139 8 105 16 9 141 122 77 33 67 98 156 168 159 96 69 25 13 93 143 121 84 42 151 59 115 146 120 28 113 142 132 177 179 62 91 107 145 103 161 71 56 83 87 70 164 63 174 100 171 58 38 94 147 180 97 50 2 92 86 29 110 118 160 95 108 34 89 116 102 112 134 26 32 153 80 99 117 129 172 148 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.36 10 0.27 11 0.27 12 0.14 13 0.27 14 -0.14 16 -0.15 17 0.28 18 -0.15 19 0.12 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.34 24 0.57 26 -0.15 27 0.31 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.17 33 0.14 4 -0.81 49 0.15 5 -0.55 52 0.15 53 0.15 54 0.37 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 acceptor 6 14 16 18 19 20 21 rings 6 2 5 19 21 23 24 rings 6 22 25 26 27 29 30 rings 6 4 7 8 9 10 11 rings 6 6 25 27 28 31 32 rings 33 0 0 0 0 0 0 0 1 2