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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 -5.7874 -2.5733 -3.683 -5.7889 -4.3133 7.2059 5.613 -0.1333 5.0229 3.4729 -0.2213 6.2059 7.3551 6.9027 5.3878 6.403 3.7191 2.7411 1.4256 1.1327 -2.2214 2.1826 -0.7689 0.3843 -3.2696 -2.2293 -2.5853 -0.9456 -0.2862 -3.4233 -4.0683 0.0558 -4.3754 -1.2851 -5.0205 0.0384 -0.9429 -5.1741 -1.6134 -4.5386 6.1268 7.4404 8.3184 7.3814 5.1473 4.8802 7.4453 6.1106 6.8716 2.9496 5.7582 2.0241 -3.1293 -2.4586 -3.6241 -1.9444 -2.2168 -1.3684 -1.6941 -0.2402 -1.4073 -2.7891 -3.9935 0.5776 -1.8158 1.0816 -0.1453 -0.5818 -5.9182 -1.1968 0.5392 -4.2164 -0.9269 -1.1634 -2.4575 -1.7138 2.5304 2.6209 -0.2335 1.5228 1.4905 0.6351 -0.3397 -1.6612 -1.6539 1.3546 0.1944 -0.7803 -0.3648 0.9934 2.8624 1.8887 2.3143 -1.3665 1.747 3.9098 3.65 1.1075 -1.849 0.831 1.6486 -1.8468 -0.1838 -2.8119 0.6341 -1.3579 -2.8099 -0.2821 -3.2925 -1.163 1.3632 -0.4531 0.0048 -2.52 -2.1385 -2.1666 1.6645 0.7364 -2.5609 -1.8441 2.9733 2.962 4.5358 3.0609 4.0024 4.5338 3.5414 4.5835 0.3503 0.7137 1.9496 0.8893 2.3397 -1.4969 -3.2012 -1.5722 -0.2825 -1.8458 -1.0693 -3.1865 -2.4247 -1.1399 2.9991 2.5122 1.5894 1.516 1.1677 1.1967 -0.1292 -0.3496 -0.8262 -0.1667 -0.4762 0.128 -0.0657 1.1666 -0.3024 -0.4174 -0.592 -0.6456 0.0163 -0.5203 0.178 -0.7149 -0.0924 -1.1232 1.3075 -2.0454 0.4092 0.9483 -1.2318 -1.9826 0.8495 0.2653 -1.3305 1.7835 -2.1264 -0.29 -1.0023 1.9623 -0.9841 -1.5643 -0.0883 -0.3522 -1.0195 0.7589 1.2925 2.0215 1.8567 -0.3795 2.0211 -0.564 -1.0572 2.2229 1.2831 1.4204 -2.1444 -1.0264 -1.8101 -2.7833 -2.5375 1.8283 -2.0634 -2.8703 1.1298 2.0368 1.8672 2.5439 -0.3766 -3.1128 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0401537500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 155.9637 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18270970016861965558 11007060 377 18059845182133984692 11488393 25 17557433084692135798 11513181 2 17985547754183052535 11578080 2 17344894438164003762 12128747 34 18187090507898041114 12156800 1 17548651561005447659 12422481 6 18341343257231616586 131258 38 17176318534769279155 13726171 33 12175358967592484403 13782708 43 18340208475980933998 13811026 1 18334014986784380579 14068700 675 17202191027666990919 14725015 67 18261401087518655163 15183329 4 18131067126429789326 15361156 5 18335708308174936030 23559900 14 18187079581127031101 23569914 152 8499054961498195840 23569943 247 17057533518265949278 3383291 50 18342731876478720230 3504750 166 18200305649769202782 392239 28 18341906198721652089 4258327 124 17968668206935907676 4403749 210 18338229376178283116 57527295 17 18194938788217759269 57527358 35 16444210757977093733 6009941 240 17313101934339323251 70251023 43 17474941503622554551 9896288 288 17985835834682326673 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 754.26 15.61 4.24 2.03 25.15 0.03 0.5 -0.73 4.25 -3.15 -0.4 -2.89 -0.72 1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1638.831 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 415.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 173 100 194 231 230 75 165 54 134 59 64 79 204 73 57 130 218 233 82 213 171 86 65 160 212 143 167 49 155 156 202 138 60 179 112 88 19 186 8 221 190 144 141 220 207 153 71 206 152 158 226 178 227 187 105 72 121 119 90 51 146 44 35 95 168 229 232 108 31 139 56 189 217 136 157 205 107 151 149 192 175 52 183 102 145 114 191 36 169 223 96 117 224 58 172 113 12 185 101 97 196 176 81 120 150 214 216 211 210 166 201 124 184 70 46 91 76 68 195 125 115 154 47 188 128 127 174 11 126 37 32 77 89 197 43 161 94 26 30 228 42 103 162 140 50 15 148 34 208 164 182 159 129 18 222 25 116 17 78 203 85 118 193 98 170 3 219 55 10 84 74 234 39 16 53 69 180 181 177 28 9 135 4 137 5 198 48 225 23 147 131 106 87 200 199 209 20 63 133 80 215 33 67 21 109 41 27 40 99 93 132 24 14 163 62 29 123 22 45 6 122 13 66 83 7 2 104 92 38 61 111 110 142 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 45 1 -0.19 10 -0.62 11 -0.48 12 0.37 14 0.28 15 0.37 16 0.28 17 0.41 18 -0.15 2 -0.19 20 0.12 21 0.2 22 0.16 23 0.57 25 -0.14 28 0.3 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 0.19 36 0.14 37 -0.15 38 -0.15 39 0.19 4 -0.34 40 1.16 49 0.4 5 -0.34 50 0.15 51 0.4 52 0.15 6 -0.68 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.68 70 0.15 8 -0.57 9 -0.84 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 3 21 26 27 hydrophobe 3 9 10 17 cation 5 9 12 13 14 15 rings 6 10 17 18 19 20 22 rings 6 24 29 32 34 37 39 rings 6 25 30 31 33 35 38 rings 40 2 0 2 0 0 0 0 1 1