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1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 10 11 12 15 44 3 1 11 4 10 13 45 3 1 14 7 24 25 50 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 -6.1428 -4.2587 -6.1273 0.1987 3.0647 2.2261 1.3667 -2.7247 3.6672 -0.7846 -0.6044 0.566 -1.9537 0.8347 -1.5655 3.0833 2.5285 3.2043 0.5628 2.7089 3.8518 1.4667 4.1266 1.8565 0.4359 -4.1546 -2.27 3.8306 3.5072 4.2339 -4.7704 1.0567 4.7624 3.0786 4.8696 1.8535 5.1286 -5.398 -4.7066 -5.9618 -5.4788 -5.2705 -5.898 -1.3623 -0.0375 0.3936 1.1236 -2.4659 -1.8268 -0.0527 -1.6896 -2.5633 -1.034 -0.3301 1.1031 2.7653 1.4118 1.2638 -0.0435 -0.2949 -4.3233 -4.6899 -1.1889 -2.5449 -2.7249 4.8023 3.8088 3.0251 4.4695 4.0388 0.105 4.9663 3.7011 5.1638 1.5173 5.6229 2.8596 -4.2254 -6.4554 -5.2209 -6.3367 2.2164 2.5104 2.5894 0.9469 -1.8774 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2.4 1.574 2.2046 2.9713 3.3245 3.4523 -2.406 -1.1141 -2.6265 2.4108 -0.7975 2.5103 -3.8494 4.4728 -2.9738 4.5212 -4.482 0.0843 0.5388 -2.6664 -1.5374 -3.1367 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454EE0800000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 126.6969 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 17969795077114649958 10974685 15 18265037210694093867 14068700 675 17832978356840235018 14114206 34 17914927312073948808 14347329 18 18187933935814913585 15001296 14 17487320780770008855 15082195 135 18260821614441197093 17349148 13 15841282514288056205 22393880 68 18201997742465800957 23559900 14 17822571590688188627 4058900 60 17822015336652084758 4112364 45 15719384066499801617 513532 50 17203604909109453312 57527358 35 15769234832596772297 86090 222 18126279977045359083 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 830.55 13.6 4.5 3.69 19.33 3.65 0.47 -5.63 -11.45 -2.14 2.08 -4.65 -1.73 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1801.322 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 457.4 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 206 149 142 65 190 147 160 150 133 47 101 197 121 4 126 113 140 219 95 137 93 109 122 79 43 118 177 42 167 86 196 199 155 209 102 117 69 17 92 119 56 131 228 112 81 173 231 62 116 193 187 174 211 154 105 33 32 50 53 145 30 229 14 98 221 164 104 89 16 169 46 94 128 201 28 125 233 144 205 10 35 163 64 218 136 34 159 203 7 132 80 5 208 51 27 135 108 172 26 29 183 235 216 179 31 158 19 63 214 143 182 195 74 90 161 107 77 170 110 188 151 181 139 220 184 72 57 227 1 40 15 191 49 180 45 83 59 75 237 129 21 87 234 100 225 207 8 96 130 41 178 48 156 192 166 157 11 134 60 168 106 171 153 3 97 82 120 12 36 230 103 146 37 217 44 238 223 78 9 6 68 224 73 24 226 115 67 23 185 99 58 198 186 189 148 165 141 84 13 22 52 18 204 212 55 54 111 200 88 123 66 213 210 70 194 39 114 38 138 127 202 85 215 152 61 76 124 71 20 222 25 162 91 232 175 236 176 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 -0.15 4 -0.56 40 -0.15 41 1.16 42 -0.15 43 -0.15 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 32 34 36 rings 6 21 23 30 33 35 37 rings 6 31 38 39 40 42 43 rings 43 3 0 3 0 0 0 0 1 1