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-0.2145 -1.4059 0.9527 0.1039 1.0752 -2.3628 1.3222 -1.1291 -0.6054 1.2591 1.0897 2.6105 2.1391 0.0493 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002A3C500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 120.7048 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.728 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17131827656034620383 10162869 55 18200863059129604047 10165383 225 18041847324625020908 10670039 82 15697459774492807529 11719270 70 17418093200122133511 12107698 1 18338800018016854384 12422481 6 17845653634564821720 13673619 4 17749670684754760254 13782708 43 17749379331063430130 14294032 229 15912750795710222517 14347424 109 18408600379513746928 14400156 96 18189331436880533444 14910700 183 18334293137246310618 15064986 96 18059863870296540270 15131766 46 18055064630289436324 15183329 4 17418102031144320721 15301273 46 17385721387645979363 15336146 87 18114186310880532532 15348495 7 18187370964529263027 15419008 145 18198900323431380592 15419008 47 17603578604220048749 15840311 113 18260268560282381269 21130935 74 18260552251425664027 21641784 216 15482406274300095083 21781055 127 14635142367097158165 21792934 111 17894629232814827637 21859007 373 17313932053429426653 22122407 14 18200604703629772697 23559900 14 17313398853960434214 249057 25 18131360687212323753 394071 54 17530962539790021661 397830 11 17896329176158652011 4073 2 18188493600213851763 4112364 45 16917053491481878136 4516262 110 18264484177826207084 5104073 3 18189068615236367915 5265222 85 12252486444099590161 57816373 69 18195812860152652918 68570916 9 18271522104642270943 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 667.62 23.59 3.14 1.69 39.87 1.93 1.03 -3.3 -7.61 -7.14 -0.05 0.1 0.31 -1.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1475.569 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 358.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 51 99 3 233 234 156 101 202 121 10 108 57 163 158 192 246 142 103 80 50 206 238 140 69 168 212 204 102 70 118 9 164 11 138 170 182 235 123 194 100 125 93 84 181 58 166 114 229 62 232 124 141 183 157 162 8 176 245 23 197 94 171 135 61 173 213 31 55 189 59 169 188 242 110 56 165 226 66 227 119 167 220 24 52 60 88 160 191 122 250 37 180 244 185 152 195 35 143 214 208 222 64 145 63 106 201 217 40 237 223 77 248 49 104 240 148 172 90 147 43 218 215 48 247 230 87 179 144 196 34 216 205 228 15 107 32 225 153 53 85 71 130 211 105 175 224 73 154 17 28 236 25 120 33 137 14 128 190 115 200 111 203 126 161 221 12 83 241 146 109 207 239 2 6 198 174 177 92 187 86 159 38 150 155 27 67 82 54 219 127 178 4 81 42 97 184 13 74 186 151 26 129 16 91 193 131 44 209 65 75 89 112 5 20 116 72 132 45 76 41 149 68 199 113 18 136 7 98 47 78 231 134 79 243 36 210 117 133 249 21 139 19 46 95 96 30 29 22 251 39 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.18 10 0.4 11 -0.14 12 0.12 13 -0.15 14 -0.3 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.19 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.09 28 0.54 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 0.19 34 -0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 0.05 50 0.15 51 0.15 55 0.15 6 -0.48 7 -0.55 8 0.48 9 -0.33 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 9 13 14 18 rings 6 11 12 16 17 20 21 rings 6 19 22 23 24 25 26 rings 6 27 29 30 31 33 34 rings 7 5 6 8 9 10 11 12 rings 34 0 0 0 0 0 0 0 1 3