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2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11167951294075456911 10074138 170 17416427388840875577 10369192 42 13479134558482546281 105312 117 13045935828444115537 11315181 36 18059857259582313464 11524674 6 17775281651575726335 11796584 16 18412827962888192988 12596602 18 18342174497113257680 12760667 363 18341332305481918479 13103583 49 17416146064298555435 1361 4 18411139092381917318 14211702 104 18341900675853054566 14251740 79 18187646946253656899 14461889 52 18267575983622903752 14844126 61 17989204859027449599 14866123 147 18339084886993954299 14931854 50 17968924397081599143 14950920 106 16845015743881481899 15064986 266 18041852804264564787 15183329 4 17385997382661626346 15250474 111 18114449103028937194 15849732 13 17603587427084973269 17627616 140 17678168305155430346 17780758 139 18202001010403215256 17857418 61 18408322164601453266 18393751 57 11167942498167272029 18927931 339 17775292663602749933 19958102 18 17968090950087615886 20028762 73 18410570653339154082 21236236 1 18408887360216544067 22393880 68 17968083248651630252 23466295 7 17678473058928322499 23559900 14 18341323487386825369 249057 3 18261109652117802069 25122255 55 18342183233050565654 2838139 119 9654483365268833251 329604 57 18339082708754042254 4015057 19 17241336909458629020 4073 2 18187087295335732896 439807 62 18336829796470325027 44062 13 18335701663264501381 484985 159 18272096019768531291 497634 4 18334859437014967900 5104073 3 17917715742133492864 531348 171 17823131229332548684 559249 180 18411135823362444725 57527585 103 17752518513965082795 6431902 208 18337392746376422946 7226269 152 18060140891308100121 7495541 125 18131631206086268464 7970288 3 18410007728754161750 9981440 41 17202775782968802901 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.25 16.95 3.44 1.26 29 2.79 -0.2 9.95 1.46 -3.21 -0.51 -1.14 -0.33 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1101.586 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 70 198 160 191 118 174 115 98 39 78 119 171 27 77 151 216 116 99 159 94 105 21 137 184 152 187 153 108 136 93 71 142 122 229 127 207 211 168 110 63 230 68 157 193 92 114 58 43 228 62 80 53 206 123 121 104 41 188 85 15 225 38 82 30 203 202 178 155 220 179 3 89 135 221 65 40 69 226 176 64 204 44 81 106 156 209 170 84 212 76 55 52 205 112 36 107 54 91 231 175 236 186 126 72 50 75 164 33 140 130 147 182 6 234 167 74 227 237 42 56 31 48 60 213 180 51 185 165 190 83 194 183 124 169 120 34 214 67 134 66 20 29 25 222 32 46 79 210 158 86 208 219 148 10 59 218 125 217 57 197 88 177 23 149 19 101 150 18 8 195 138 132 223 146 181 189 35 172 133 117 26 73 239 200 233 201 113 143 139 199 37 192 5 131 87 224 4 17 129 100 95 154 163 9 1 166 109 14 24 96 235 16 145 173 7 141 196 49 97 47 22 102 13 103 28 45 215 111 11 61 128 161 238 232 144 12 162 90 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 11 0.57 12 -0.14 13 0.69 15 0.36 16 -0.15 17 -0.15 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 0.16 25 -0.15 26 0.39 27 0.28 3 -0.57 30 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 5 -0.73 6 -0.42 7 -0.55 8 -0.62 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 7 donor 5 5 6 9 11 13 rings 6 12 16 17 19 20 21 rings 6 8 22 23 24 25 26 rings 27 1 0 1 0 0 0 0 1 4