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-0.0793 0.3307 -0.1678 -1.9276 -2.4477 -1.5116 2.111 1.2796 -0.493 0.2686 2.527 1.6077 2.2249 0.4522 1.8112 -0.686 -0.0694 1.0597 -2.9775 -3.1505 -2.2476 2.8473 1.6008 -1.5461 -0.4325 3.5692 1.9323 -2.853 0.1303 2.5364 -0.2622 -1.4273 -0.6585 0.437 -1.1124 0.1125 -0.4303 0.1374 -0.0748 -0.3563 -0.096 0.1869 0.3947 0.7794 0.4196 -0.3073 -0.6222 0.5994 0.2084 -0.2822 -0.0249 0.0673 1.2887 1.0229 -2.0919 -1.2921 -0.2863 0.574 1.4927 0.6216 -0.5105 -1.3661 0.8278 0.4075 -0.4637 -0.0055 -1.9792 2.0342 1.5682 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7BB8C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.5426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186527622257859065 10763959 59 18412271640528219468 11595378 159 16660918877420211429 12107183 9 18261940887519541698 12403259 118 18339068410913337514 12403259 415 18339372919478182422 12422481 6 17240478087776424717 12596602 18 16805885215954640353 12633257 1 15791738519928908811 12769317 202 18273209815987911904 12788726 201 16738640300655985018 12925494 130 18048027476952263269 13402501 40 18411415120279741408 13561361 72 18260542290869302212 13785724 45 18048870794097169050 13955234 65 18192152590396684779 14216079 64 9151167650374599793 14223995 32 17827910733158929676 14251764 38 18410578391957299760 14739800 52 18263068959999133187 14848178 96 18413110549976830600 15238133 3 18261956345286206868 15419008 145 18116136793511775344 16067690 210 17822002138334266001 17810953 82 18409730686115206660 17844677 252 18270972236821434447 17959699 21 18413672396265802195 193927 3 11023811895421739263 20691028 202 18129109914328943201 20715895 44 18411134714797074544 21033648 29 18335427880468800610 21307412 95 9150360603848097705 21315763 129 18410009952871571982 21315764 268 18333726897188808213 21452121 103 18411416190100858538 21475661 188 18409728478427702252 21641784 216 15697728029713012987 21859007 373 16807837743064007447 22950370 63 9655306950864748474 23227448 37 18412825819789254727 23559900 14 18269277863517690118 245318 6 17534357909190908164 2838139 119 18341886402853277381 2916195 48 18412260653374297619 3298306 158 18201153376995818048 3472631 163 18413106152225517319 34797466 226 18060143111652652567 3680242 22 18261955141740510896 38570 142 16662356107280712652 465052 167 11674875581084797354 474 4 18412547630462531714 5104073 3 18114749218548470859 53794403 172 18263092148749896252 57091435 61 18410291397825963129 633830 44 18410852166026000398 653340 110 18045497508827580885 67856867 119 18263356997786754635 7237137 82 16773503486800550943 7808743 9 18338512066129052698 7970288 3 9511196135129254172 960060 61 11600007673933519482 9981440 41 18187367636388934627 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.95 15.5 3.54 0.96 5.51 1.86 0.02 10.69 -1.95 -1.86 0.18 -1.11 -0.2 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1063.134 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.6 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 87 75 103 24 12 204 163 242 172 162 226 152 159 190 186 234 70 84 129 181 122 76 5 180 217 223 224 102 166 214 96 160 37 187 165 170 95 130 229 227 89 82 18 196 66 74 241 197 194 161 40 90 139 178 153 231 107 126 23 143 85 213 120 155 173 55 185 168 179 17 205 177 193 202 104 106 45 67 235 128 123 236 25 156 36 6 53 10 206 46 145 237 199 201 44 191 169 79 167 203 208 138 171 198 51 184 189 221 56 97 41 65 245 233 68 200 119 157 244 14 209 88 94 26 131 140 175 137 240 225 110 238 52 73 43 39 148 132 144 230 80 118 2 207 77 212 154 141 22 72 121 228 218 114 219 146 135 63 220 16 20 117 34 30 69 216 149 28 142 182 211 210 9 127 195 150 35 86 11 49 32 21 174 27 64 71 47 83 48 147 183 108 192 239 57 8 215 109 19 13 164 60 58 91 243 38 98 61 62 158 134 232 3 105 188 42 81 93 246 112 113 4 115 31 151 111 7 59 29 133 124 116 100 33 125 92 50 136 15 176 78 99 101 222 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 10 -0.14 11 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 26 0.27 27 0.15 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.57 5 0.6 6 -0.2 7 0.01 8 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 donor 3 3 4 7 cation 5 3 4 6 7 14 rings 6 10 17 18 22 23 24 rings 6 8 9 11 12 13 15 rings 6 9 12 16 19 20 21 rings 24 1 0 1 0 0 0 0 1 2