3151 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 17 8 8 7 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 18 18 19 20 20 21 21 22 22 23 23 25 27 27 28 28 29 29 30 26 17 24 12 13 14 9 16 17 17 19 46 18 22 24 24 25 50 10 11 31 12 32 33 13 34 35 36 37 38 39 15 40 41 18 42 43 19 20 44 45 21 23 47 26 48 25 27 26 49 28 29 51 30 52 30 53 54 1 2 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 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 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 -8.6827 -2.1701 6.3422 0.5403 -3.2044 -4.3846 4.587 6.7414 -2.1682 -1.7896 -0.933 -0.6215 0.2061 1.6639 2.9249 -4.4739 -3.1199 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-0.9503 -2.636 2.0161 -1.1962 2.5161 -0.0582 0.1134 0.5169 0.6366 0.8363 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000C4F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.1477 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.948 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17749111092716755946 10411042 1 17906736904658113954 10673678 19 18343589542238845443 11017883 126 17203335447356880414 11456790 92 18261668174228356336 11497681 19 18126560348753979807 11796584 16 13182727144019208175 12422481 6 17895202155128064767 12623949 98 11386629790659775832 12664476 115 18114181912859822884 12788726 201 17131563777095713296 13402501 40 18259981574646378268 13617811 41 15913331269415021793 13627175 23 17846227635679768153 14251764 75 18339081626396215112 15064981 194 18197233626948793726 15183329 4 15339122342568447433 15419008 47 17967814925081656172 15840311 113 18411706478339631973 18335252 114 18340762654988839662 18608769 82 17822015319308561842 19304671 126 17916880135568174364 19309040 13 18057606679987889700 19315092 285 12179832910348467316 20691028 202 18343301487509160321 20715895 44 18342457071664756970 21033648 29 18041841826639340682 21716022 299 14691185517767429262 22122407 14 18270411494734535057 22224240 67 18261115158661371347 23559900 14 18272650182519538642 23569914 2 17172879013363515149 249057 3 18272373053907592646 2838139 119 18410283705808548598 3014063 24 7853857182799958625 3472631 163 18343866640775789454 34797466 226 18201160958171972335 394071 54 18342182150064432517 397830 11 18262811777669087715 4093350 32 17704075084053859188 437795 51 18407761438987592809 44317340 157 18201717383758659162 4625314 4 18410009902398023183 5312510 48 18412543232495258968 552612 73 18338799039091573227 58902169 19 17846492621733898766 5911458 16 17846507993807226465 59682541 35 18040444295973869443 6697151 62 17175425331779950419 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 582.61 22.42 3.27 1.34 11.97 0.25 0.47 13.78 -3.65 -5.93 -0.5 2.19 0.19 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1262.424 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 62 17 115 205 212 141 185 284 56 274 145 204 41 77 207 286 193 280 156 101 235 51 109 154 195 102 90 242 173 34 143 186 116 135 21 27 262 1 283 60 248 245 216 213 196 3 167 127 20 18 178 264 67 72 219 14 236 190 83 252 275 87 149 139 182 91 114 46 241 170 276 37 76 198 183 171 49 211 257 33 95 188 192 48 32 144 44 285 232 64 215 249 137 189 69 181 97 254 12 153 246 30 57 122 50 66 271 6 244 210 168 277 279 260 225 22 222 8 79 108 53 229 130 147 80 47 82 103 208 238 161 269 136 172 157 217 243 100 258 267 128 259 54 194 175 265 123 158 206 230 113 152 35 26 111 132 268 88 176 234 104 250 220 163 70 125 110 10 237 272 133 120 38 251 81 92 187 202 233 140 155 105 4 124 43 253 24 118 129 148 282 184 179 200 218 146 228 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0 0 0 0 0 0 0 1 4