4900820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 20 22 22 23 23 24 25 25 25 26 26 26 27 27 27 28 28 30 30 30 16 17 18 21 29 29 7 8 36 9 16 49 10 12 13 11 14 15 10 11 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 17 50 51 19 22 21 26 21 23 24 24 52 25 28 53 27 54 55 56 57 58 30 59 60 29 61 62 63 64 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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 -2.0717 0.3764 4.7967 6.9078 -7.1541 -2.9094 -6.3265 -6.6074 -4.2576 -4.8601 -5.1365 -6.4186 -6.9272 -6.7817 -7.4536 -1.9261 -0.6113 1.6799 2.5923 4.3305 3.9064 2.0627 5.7327 3.3838 6.2204 2.1774 6.0591 6.5569 6.1247 6.5337 -4.2039 -4.2474 -4.8002 -5.0845 -4.7273 -8.089 -5.8623 -7.4593 -6.0022 -7.9625 -6.9289 -6.3502 -6.0905 -7.8018 -6.5969 -8.508 -7.4093 -7.0938 -2.6928 -0.7669 -0.3457 1.3819 3.6361 7.2882 5.747 2.4183 1.1032 2.6974 6.6313 5.0088 7.5986 5.9556 7.5913 6.4136 1.7309 1.0621 1.9055 2.3175 -0.6455 -0.4018 -1.2742 0.534 -0.1699 -1.4508 0.3316 -0.5148 -2.678 1.8214 0.7124 0.5761 0.0539 0.6586 1.48 -0.21 1.0336 -0.585 -0.5987 -1.0187 -1.929 2.8184 -3.0139 0.2506 1.5655 -4.3618 0.595 -1.8006 -2.2423 -0.3936 1.2682 -0.4476 0.4232 -0.2925 -1.1172 -2.6143 -3.2785 -3.2288 1.8925 1.9115 2.7066 0.8979 -0.1809 1.5581 -1.3094 -0.2735 -0.8048 -1.2434 -2.0006 -1.8477 -2.2156 2.9046 3.0031 3.611 -2.7569 -3.1023 -0.0063 -4.6695 -4.3247 -5.1291 0.0247 -0.8732 0.7445 1.5203 0.0595 -0.3762 1.108 -0.64 0.0857 0.6625 -1.0592 2.4433 1.3555 0.185 -1.9224 -0.3665 -0.9054 -0.7051 -0.0655 -0.3846 0.0862 -1.1872 -0.1813 -1.0279 -0.6762 0.4529 0.3822 0.448 0.9506 -0.1383 0.8677 1.5042 -0.0987 -1.8845 -1.4612 0.4145 2.4457 2.7069 3.2602 1.7116 0.4378 2.1075 1.0255 0.5763 -0.4361 -1.6846 -2.5569 -2.52 -0.7788 -1.9399 -0.2741 -1.7184 -1.417 -0.9257 -1.6213 1.518 0.3567 -0.0954 1.282 0.6845 0.6162 -1.0156 -0.4183 0.633 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004AC7D400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.9766 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.929 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18339918316295949384 10299344 5 14056716846964166389 10411042 1 18055351337580337886 10673678 19 9294988199240805174 117089 54 17909273477967822702 11719270 70 17704068469651574238 12120059 9 18188191174576561611 13533116 47 18342173354767819658 13782708 43 18113618971369586038 14251764 18 16845573145164164149 14341114 176 18343303686706521292 14347424 109 18201995509182916890 14849402 71 17346033510261556408 14856354 85 15574719114937826211 15183329 4 16630526249956192497 15348495 7 18264491857263836793 15352257 5 17967535661986533787 15419008 91 17968922176177287133 15475509 35 18041552535076008842 15510794 2 18260544532746550659 1577012 14 15913055330376828841 17093844 174 18187361048372916029 19841028 212 18188207586290327930 21130935 74 18411703183693988763 21136928 126 15388392158548069688 23081809 10 16271930411113589205 23559900 14 18334855048027947741 23569943 247 17826512167696360658 3004659 81 16877667876345696230 3383291 50 17677056862414175563 3663271 9 17917716833065624683 397830 11 18263362654300361533 4073 2 18336825411545858834 445580 167 8862646985556048153 49967989 163 16009329664000956147 5104073 3 18201442428774601112 58083652 198 18060133228310620265 9831232 110 18113339687349001198 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 583.95 26.72 3.18 1.42 17.12 2.52 0.3 9.19 4.96 -6.09 0.86 2.05 0.01 3.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1221.245 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 14 179 273 138 84 199 155 49 268 1 140 166 254 6 31 231 193 260 114 126 167 33 219 73 53 215 111 159 50 55 153 99 98 48 170 102 42 265 177 131 4 188 91 133 18 71 230 213 103 134 198 36 194 45 182 242 201 264 39 77 149 233 161 267 146 22 52 28 72 178 206 235 244 41 122 202 269 32 197 79 139 24 154 16 137 120 263 62 142 83 209 228 256 130 236 191 253 109 246 165 59 181 173 259 238 44 270 21 3 85 266 187 75 214 247 274 76 185 176 207 94 43 171 51 68 261 239 117 221 223 169 12 10 251 217 20 220 25 229 63 162 227 47 271 46 127 240 19 96 40 121 186 174 88 66 272 226 224 258 237 119 108 163 204 241 116 104 38 89 136 180 112 135 232 156 128 145 243 216 211 249 189 61 106 93 157 97 64 8 257 141 17 69 183 252 147 190 124 203 15 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