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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 -2.4586 3.2632 -4.1476 3.9025 -3.0271 -3.7057 -5.0533 -3.1899 -6.4576 -3.4578 -2.7027 -7.4148 -4.0787 -1.1524 -2.2205 -8.8231 3.9434 5.0904 5.0337 1.5121 5.779 2.9012 -0.1365 -0.836 5.5344 1.1956 0.4963 2.9299 5.1853 4.7707 3.0774 4.2476 -2.2544 -2.9369 -4.5267 -4.6811 -5.1474 -2.3602 -3.9914 -6.4588 -6.8356 -4.1462 -2.5767 -1.8847 -3.5133 -7.0562 -7.4424 -3.4018 -4.2848 -5.0246 -3.0248 -1.8784 -1.3859 -9.2232 -9.4903 -8.8381 6.7161 -0.3657 -1.6234 5.4266 6.6041 1.9664 0.7224 2.0813 6.0536 4.873 5.1618 3.7036 2.3511 4.3435 -1.5068 -1.858 0.2205 0.8229 -0.4083 1.1064 -0.8007 2.4248 -0.2252 -0.9206 3.3576 -1.2694 0.1556 -1.4502 4.6862 -0.715 -0.5284 -1.0449 1.1646 -1.3348 0.0217 -1.276 -1.3244 -1.5183 -2.4535 -1.2666 -1.4604 1.7499 2.5308 -3.3434 3.0361 3.4278 0.344 0.6291 1.3562 -1.2102 -1.6518 2.2662 2.9172 0.6455 0.1174 -1.7689 -1.3278 2.8819 3.544 -1.6018 -2.1505 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18114467751455215069 6086070 43 18265610970890333846 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 636.84 18.1 4.24 1.88 20.69 5.14 -1.28 -3.27 0.2 -3.42 0.59 1.97 -0.63 1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1321.372 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 366.1 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 153 38 35 117 55 124 185 88 136 37 31 77 121 159 63 169 15 42 122 132 53 120 71 99 187 14 127 33 64 58 148 83 44 22 17 54 30 4 147 138 56 104 154 72 134 29 162 12 107 26 133 95 79 142 109 110 3 59 113 145 62 129 32 149 171 125 151 34 173 91 167 21 39 49 60 18 102 111 106 2 23 8 70 179 47 45 11 76 51 92 161 156 19 118 103 68 24 175 81 174 184 41 87 10 80 69 46 20 168 181 146 67 100 75 94 28 9 93 119 7 66 6 166 78 52 178 50 85 13 131 16 135 155 116 130 126 176 82 61 40 84 86 98 97 108 74 182 57 164 150 163 25 96 36 144 27 112 160 48 101 137 140 152 186 115 180 114 43 170 165 65 5 172 73 157 183 143 90 89 105 177 158 123 139 128 141 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.36 14 0.08 17 -0.24 18 -0.18 19 -0.2 2 -0.57 20 0.09 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 -0.15 28 -0.18 29 -0.11 3 -0.81 31 -0.15 32 -0.15 4 0.33 5 0.55 57 0.15 58 0.15 59 0.15 6 0.27 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.27 70 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 13 hydrophobe 1 15 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 cation 1 30 hydrophobe 1 4 cation 5 4 17 18 19 21 rings 6 14 20 23 24 26 27 rings 6 4 19 28 29 31 32 rings 32 1 0 1 0 0 0 0 1 1