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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 3.746 -0.7482 -4.2425 0.6065 4.9092 -2.8528 -0.5943 -3.1425 -0.9763 -3.0887 -2.0425 -1.7903 -0.6506 -4.1291 -4.9348 -6.2406 -5.1464 -6.3901 -4.6271 -3.2987 -2.7956 -5.4442 -3.6134 -4.9365 -1.4801 0.7946 -1.8499 1.5116 1.4706 3.5612 2.8917 2.8505 5.3664 6.6748 6.6854 7.8648 7.9016 9.0809 9.0992 -3.698 -3.6339 -1.9137 -2.5533 -1.2245 -2.0041 -0.0503 -0.1244 -4.7158 -3.9509 -7.0035 -7.2963 -2.6612 -6.4839 -5.5982 -1.0093 -1.4765 0.9884 0.9388 3.3579 5.4905 4.6373 5.7581 7.8621 7.9159 10.0136 10.0462 -0.3902 -5.0246 -1.1935 -4.7423 1.2584 -3.592 1.7917 4.9658 4.1091 -3.6555 -4.725 -3.5693 -4.7343 -3.5491 -2.3436 -2.1904 -0.2503 -0.8129 1.0816 1.2897 2.5962 2.1845 3.712 3.4807 2.8671 1.6517 5.0963 0.8033 2.3601 1.3739 0.6646 2.2215 0.7802 0.0704 -1.294 0.7836 -1.9539 0.1236 -1.2451 -2.8131 -4.572 -4.6423 -5.678 -2.6653 -3.5476 -5.5434 -3.7903 -4.4602 -3.4765 -2.9547 -0.3035 0.4289 2.0619 4.3223 1.072 6.1088 0.2506 3.0179 2.786 1.6284 0.096 -1.8551 1.8503 -3.0194 0.6754 -1.7588 -2.391 -1.3341 0.8575 -1.9129 -0.162 0.6032 -0.7727 -0.024 -0.6405 -0.8484 1.079 -1.6433 0.4563 1.3199 0.919 0.6034 0.4834 0.3147 0.3502 -0.02 -0.147 0.5911 0.0944 0.4628 -0.5126 -0.6246 -0.3852 -1.4737 0.3735 -0.3288 -1.3261 0.5211 1.1011 0.9116 0.6442 1.0047 0.4678 0.8281 0.5598 -1.1926 -1.1122 2.1655 0.8861 -1.392 -2.7166 0.884 0.6353 1.1445 2.4003 0.5766 0.0182 -0.2079 0.8862 0.6586 -1.3582 -0.4785 -2.2516 1.056 1.2986 1.7854 1.5566 0.5676 1.2111 0.2579 0.899 0.422 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097A2FC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.5855 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18114740538393484370 10254770 206 18338230600249146419 10290309 65 17976826381076599045 10462674 296 17909819174472775390 10794284 68 17980209905067809916 11093857 5 18198078996877655092 11135609 99 18408603691360695836 12202916 173 18343863334331057751 12218070 45 18335703823375088668 12838863 1 18197773500697737495 13751561 76 17774731862183088078 14178184 131 18342171211220877990 14279260 333 17894625963775159610 14340393 34 18270965622693157362 14705955 166 17560534932323480281 15320294 125 18113339721687146815 15320467 1 18338811125372149871 15326923 133 17985280572646720543 15439362 3 17760359995040483389 19301676 85 18120650499403226531 19311894 1 18122056769678526371 19611394 137 18343300379830286328 208703 8 18043808895227103859 21781051 124 18059867147657066300 21795232 338 18271799190547039552 229767 44 18341051920894268039 3882209 13 17264666489153222831 4403749 210 18338787932311673404 50080093 196 16323159204535729507 50742298 180 18117288153394281883 5080951 261 18115285865584263068 68570916 9 18334016125399717748 9896288 288 18340487751381118313 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 770.79 21.44 8.22 1.44 50.88 4.07 0.65 3.79 -10.18 -13.07 1.26 0.85 1.17 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1674.786 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 423 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 62 140 278 249 146 86 228 281 200 206 279 138 262 234 40 273 216 69 13 255 46 253 194 155 237 187 133 37 43 238 148 52 59 217 135 102 35 208 125 226 28 232 256 276 186 75 128 4 20 280 111 247 230 67 177 63 235 109 74 132 163 202 51 178 269 127 175 246 153 259 55 257 150 123 176 45 15 193 112 250 38 71 104 139 170 254 5 44 65 84 121 231 129 223 183 241 260 196 80 274 258 47 8 211 134 191 108 190 209 192 218 154 64 90 70 240 277 182 103 29 221 145 252 105 83 227 27 116 73 34 205 120 224 233 248 93 25 165 137 89 39 151 199 266 141 77 11 136 171 91 88 207 251 32 243 157 122 58 12 215 268 57 7 110 159 264 172 271 242 158 267 118 214 9 33 53 244 31 144 16 236 143 272 270 19 179 126 220 113 181 42 24 99 97 142 68 6 210 119 275 82 54 114 174 156 72 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27 cation 5 3 15 16 17 18 rings 6 19 20 21 22 23 24 rings 6 2 6 10 11 12 13 rings 6 26 28 29 30 31 32 rings 6 34 35 36 37 38 39 rings 6 8 9 21 23 25 27 rings 39 0 0 0 0 0 0 0 1 3