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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 -4.8802 -2.2353 0.2874 0.3419 -3.7876 -0.1273 2.567 1.4245 -1.4936 -1.5775 -2.3517 -3.031 -3.7796 -5.1607 0.6623 -5.78 -5.9763 0.3886 2.0541 3.8961 4.2337 3.0618 1.8011 4.8162 5.5534 6.1192 6.4844 0.9032 4.4864 6.0032 -0.4897 -0.7923 -2.066 -3.274 -4.3531 -3.9286 -1.9016 -1.0864 -1.0504 -2.3771 -1.9392 -3.0257 -3.4696 -4.2169 -4.322 -5.165 -6.7655 -5.1603 -5.923 -6.9356 -5.5193 -6.242 -0.4004 1.2294 0.6881 2.9669 1.1761 2.4133 6.8734 7.5075 4.3299 3.6454 5.3257 6.8127 5.1971 6.3659 -1.1615 -3.3994 -5.3867 5.885 4.6629 -2.1126 3.2408 -3.2942 -1.755 -0.2111 2.4919 -2.2149 -3.6827 -1.3519 -4.1455 -1.8919 -3.7798 -1.7441 -3.2593 -3.3427 -1.2996 -1.2758 -0.0374 -1.0291 -1.8032 0.604 0.9124 -1.0774 0.8446 -0.1341 1.6014 1.9833 -2.104 1.7389 2.783 3.3503 2.9665 3.7606 4.7208 -2.1359 -3.8641 -4.3079 -0.3215 -1.297 -5.1804 -4.1599 -1.7483 -1.2495 -4.8757 -3.7135 -3.522 -2.1743 -3.8766 -3.5939 -2.2795 -0.7615 -0.612 -2.1772 -2.6582 -0.0817 1.0693 1.5581 -0.1569 1.5608 2.5986 2.6826 -2.7074 -2.7848 -1.6153 1.1572 2.1571 3.6284 1.6149 1.0417 -1.2919 0.2871 -0.4894 0.9814 -0.7746 -0.158 0.9713 0.5518 0.0466 0.4392 -0.0505 -0.6256 -0.1794 -1.9196 0.587 2.2757 -0.0834 -0.461 0.4624 0.691 -1.6956 -0.9194 0.9538 -0.418 0.5041 -1.0067 -1.907 1.9447 -1.1356 -0.302 -0.0448 -0.5841 -0.099 0.7929 1.988 -0.4104 1.2835 0.4227 -0.9665 0.0751 1.4436 0.9445 -0.7525 -0.6897 -2.0737 -2.7842 -1.9207 0.5699 1.5484 0.5778 2.8113 2.1783 2.8555 1.3469 -2.2805 -2.4573 -0.7429 0.8727 -2.9038 -1.5864 -2.0108 1.5206 2.2325 2.8551 -1.7502 -1.2927 -0.3931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0406EEAC0000000B Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 73.6833 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 17754764906989845324 10675989 125 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18194097665531441312 23559900 14 17754449385232358743 38695281 34 17974850562591019097 4066623 53 18199176481623128315 4340502 62 18049448045764002264 59521099 67 17983287421097114999 653340 110 18411698798453134841 6700243 42 17914924090668817086 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 714.92 14.15 8.04 1.6 9.42 5.47 0.09 -2.63 1.16 -20.21 1.98 0.46 -0.02 -4.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1526.227 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 404.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 11 88 175 157 226 223 87 180 150 270 202 16 131 264 159 155 186 269 194 118 255 248 14 9 160 219 245 187 207 134 83 140 107 82 135 120 68 151 156 260 214 243 58 143 123 249 54 110 176 103 50 166 76 169 210 236 262 204 15 45 117 112 8 240 49 183 94 126 273 48 178 239 55 190 97 201 91 244 261 86 78 185 220 95 65 238 203 132 122 75 230 164 265 154 221 44 63 149 162 167 206 37 197 138 100 242 224 29 257 114 247 227 232 133 272 188 258 125 148 22 98 195 191 199 213 189 274 174 124 228 182 46 96 72 217 6 259 275 146 30 208 128 171 192 163 158 251 165 31 266 142 104 69 212 108 42 250 74 89 52 17 205 12 256 177 101 253 235 121 62 116 127 147 246 130 237 40 79 254 193 73 196 71 7 267 200 139 145 24 3 41 61 233 252 168 92 53 231 170 51 93 80 173 19 21 198 36 70 179 153 109 263 18 181 56 102 129 161 99 136 172 81 43 84 229 60 215 90 35 66 10 144 64 152 141 113 28 234 13 106 111 38 241 211 32 115 47 209 184 26 23 33 2 85 67 222 218 34 77 20 27 5 119 25 4 137 225 59 268 39 216 271 1 57 105 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.12 12 0.27 13 0.27 14 0.27 15 0.71 18 0.3 19 -0.24 2 -0.08 20 -0.15 22 -0.15 23 0.44 24 -0.14 25 -0.14 26 -0.15 27 -0.15 28 0.11 29 0.14 3 -0.57 30 0.14 31 -0.15 32 0.14 33 0.04 34 -0.15 35 -0.15 36 0.16 4 -0.02 5 -0.81 56 0.15 59 0.15 6 -0.66 60 0.15 67 0.15 68 0.15 69 0.15 7 0.05 8 -0.41 9 0.3 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 3 acceptor 1 5 cation 1 7 cation 1 8 acceptor 3 14 16 17 hydrophobe 5 2 33 34 35 36 rings 5 4 8 28 31 32 rings 5 7 19 20 21 22 rings 6 20 21 24 25 26 27 rings 6 5 9 10 11 12 13 rings 36 0 0 0 0 0 0 0 1 4