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53 54 55 56 57 58 59 60 61 62 63 3.5247 2.4722 -1.8898 5.3259 -7.2475 -0.2214 -1.9811 4.8287 6.4282 4.3341 5.9857 5.751 5.42 4.5689 6.3108 2.3334 1.8111 1.6431 0.4283 -0.089 0.5991 -1.3045 -5.1578 -5.9558 -3.2433 -7.2934 -3.7752 -6.0151 -5.4382 -4.0639 -1.3906 -8.5628 1.8644 3.9703 5.6134 7.2942 6.7614 4.0151 3.4549 5.2233 6.8348 6.548 5.0144 6.2254 4.8899 4.248 5.6617 6.4019 7.318 2.055 0.1466 -5.725 -3.1447 -8.0444 -6.0763 -3.6353 -1.9093 -9.2814 -9.0057 -8.4087 0.9032 1.7851 2.5281 -1.7422 0.768 0.9731 0.2569 0.8191 -2.6836 -1.0639 0.3821 1.195 1.8018 2.6414 -1.1167 2.8337 -2.0617 -1.2261 -1.3386 -0.0841 -2.2022 -1.8397 -0.57 0.304 -0.2436 0.0647 1.0179 0.9836 -0.224 0.048 -0.7118 1.9589 1.9234 -2.2499 -0.6484 2.0349 -0.2573 0.1196 0.9684 1.1617 1.8822 2.019 2.9139 3.3177 -1.4154 3.8457 2.7289 -3.0814 -2.1287 -0.7436 -2.2794 -0.805 -3.1874 1.2703 -1.5385 -0.678 1.3663 2.6909 2.6433 -2.9344 -0.9595 0.1701 -1.493 1.9279 2.6315 2.5821 -1.1579 -1.7393 0.8711 -0.1978 -0.3623 1.6387 1.9337 1.1795 -0.452 1.4607 -0.2243 -0.4653 1.178 -0.2464 -1.884 -0.6142 -0.9086 0.2413 0.818 0.5131 -0.3463 1.108 -0.5655 0.0707 0.6003 -1.248 -0.2945 -1.3942 0.9678 1.2207 2.1519 -1.8661 -1.9868 1.39 1.9016 0.1838 -1.4937 2.5062 0.8425 -0.9654 -0.3754 0.2298 1.2849 1.9153 -0.4964 0.7987 -2.6239 -2.175 -1.9679 0.4555 -0.5416 -2.0287 -0.7999 -0.0668 1.4515 1.914 2.8121 -1.1009 -2.4427 -2.5455 -2.5008 -1.0717 -2.6645 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F411200000048 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 98.2825 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.95 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 14129064742247666861 10595046 47 18059575754804211945 11796584 16 14273751633208849112 12107183 9 11314303928373834677 12236239 1 18270681965999543575 13150687 139 18409167710302454039 13673619 4 10159709001181467818 13811026 1 18413387657277496512 14295345 954 18272092703378487303 150020 25 18411697703916826511 15003188 100 18272370876047339408 15064986 96 11169910538240231665 15082195 135 18059011804239845368 15142383 8 14562530678542441430 15183329 4 17917712392132412713 15721738 202 15195288654943739569 20554085 129 17168135745938547689 21033648 29 18339645641996846522 21521239 73 18131067134286461590 21859007 373 16805312301977734117 23516275 100 18339071713744727704 23522609 53 17131572590895904617 23559900 14 18188791491167126630 23576562 1 16878525542987601951 24771293 8 18335706031304803076 249057 25 17203339866751386290 25269216 80 14117527574952262920 34797466 226 17275389810961975180 4098825 35 17704073963331132265 4325135 7 17632292384659749389 513202 73 10807945855493022075 5265222 85 17131542925604321879 6004065 56 18335700598229098421 6086070 43 16588311630858457581 6371009 1 17966970521874254421 77296 10 17917711326933037782 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 641.59 21.04 2.75 1.88 20.44 0.36 -0.02 5.98 9.13 -3.47 -0.86 0.39 -0.34 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1404.702 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 348.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 72 168 54 143 62 5 129 170 217 45 233 41 231 97 82 110 228 70 240 162 25 93 134 106 153 210 34 186 185 28 181 155 216 145 167 213 174 127 4 196 223 183 3 195 242 91 80 71 131 23 191 220 212 120 128 163 205 27 61 81 148 161 115 200 188 48 59 40 7 218 86 116 139 244 193 246 88 232 76 237 234 197 230 203 66 90 156 165 84 104 226 169 137 64 92 89 94 175 229 36 152 105 42 160 236 239 79 144 55 63 135 194 69 111 117 198 114 103 132 138 140 43 130 21 238 51 164 17 202 222 119 50 99 125 214 39 245 58 74 147 133 241 178 177 9 157 136 87 53 146 78 113 11 109 190 77 184 154 107 20 73 179 221 124 1 68 57 171 8 158 85 37 75 112 12 46 60 19 83 180 142 224 141 32 201 52 219 31 65 122 211 215 16 18 199 173 206 67 189 14 108 192 56 10 227 182 118 209 29 172 101 96 6 102 33 176 26 15 159 243 151 98 123 235 207 13 187 2 208 38 149 95 166 24 204 126 44 225 35 121 47 100 30 49 22 150 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.36 12 0.27 14 0.28 16 0.08 17 0.08 18 -0.15 19 0.31 2 -0.36 21 -0.15 22 0.39 24 -0.15 25 0.08 26 -0.33 27 -0.15 28 -0.15 29 -0.15 3 -0.17 30 -0.15 31 0.47 32 0.18 33 0.28 4 -0.81 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 54 0.27 55 0.15 56 0.15 57 0.15 6 -0.62 7 -0.62 8 0.27 9 0.27 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 11 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 cation 1 5 donor 3 6 7 31 cation 5 5 23 24 26 28 rings 6 16 17 18 19 20 21 rings 6 23 24 25 27 29 30 rings 6 4 8 9 10 11 13 rings 6 6 7 19 20 22 31 rings 33 1 0 1 0 0 0 0 1 1