1006532 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 17 16 9 8 8 8 7 7 7 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 2 2 2 2 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 5 6 9 21 17 15 10 11 14 12 13 15 16 39 12 28 29 13 30 31 32 33 34 35 17 18 16 36 37 19 20 38 22 40 22 41 23 24 42 25 43 26 44 27 45 27 46 1 2 2 1 1 1 2 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 1 1 2 1 2 1 1 1 1 2 1 2 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 5.5862 4.2652 -5.0851 0.6201 4.0212 5.2962 -3.4683 -0.8193 2.7915 -3.1637 -2.4162 -2.0187 -1.033 -4.7366 0.4383 1.6257 -5.549 -5.2652 -6.8189 -6.535 4.6386 -7.3118 5.3903 4.1724 5.685 4.4669 5.2232 -4.0352 -2.8811 -2.5157 -2.5016 -2.302 -1.7923 -0.9078 -0.2675 1.6228 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ncbi.nlm.nih.gov 2012.11.26 10 15 17603308167414503645 10319926 262 16732991924966351993 10554248 39 17704078360708074958 10638233 991 18272934882478475385 11007060 377 18261110790822147163 11386260 185 18201159858802548836 12422481 6 17313100869276787037 13782708 43 7997975660994680409 13878862 14 18339349808596539260 13955234 65 18188486848652194274 14347332 77 9367356920118681699 14556957 393 17489587810532704273 15183329 4 15698281101426080601 15348495 7 17749115516712243779 15483637 11 17976818684015215340 155225 6 18192151723240714484 15840311 113 18411422774517728405 17810953 82 18408322216183453732 20157964 124 18343300353716915230 20691028 202 18412267203716603297 20715895 44 18410289233789940144 21033648 29 18040719203523727254 21049683 118 17603857923249887962 21150785 3 15697993050711943307 21792934 111 17604421891468831509 21859007 373 17604695673552707524 22122407 14 18269004107003074497 23081809 10 16917068824457101927 23522609 53 17131570361945047385 23559900 14 16806738248601087771 23569914 2 17099979185039759901 249057 25 17346041056555648091 249057 3 18341614772744183646 27425 322 18343298175857877566 2748736 6 18411411847488086761 2838139 119 18335976468236278767 3004659 81 15697442109756711886 328310 630 18060142042195207329 3472631 163 18343581862911011086 34797466 226 18131072598017606047 3504750 166 11602813598101988939 3680242 22 18186234031199446904 394071 54 18411985766962191756 397830 11 18261965136562094219 4093350 32 17989209209306938646 44317340 157 18343024393114560111 465052 167 7925639912332815840 5104073 3 18187083987689234682 5364581 5 17605004778792679581 58902169 19 17703500017570350334 59682541 52 17274824610213582406 60123966 16 18202009820040587862 6608658 132 16630255731657442945 6898599 12 17987232412075964655 9658208 31 17822304495579028906 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.54 20.92 3.53 1.38 15.65 1.47 0.1 16.11 -0.85 -7.19 -0.52 0.82 0.17 2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1085.372 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 146 210 123 46 211 223 216 218 181 26 231 212 169 96 60 234 245 118 112 135 24 193 190 214 254 242 71 127 89 237 115 49 29 87 85 175 150 54 102 122 158 221 186 230 81 167 92 47 62 37 209 156 69 20 109 72 22 200 247 129 21 75 120 30 28 257 248 191 258 171 88 235 217 23 32 38 124 113 51 19 246 137 176 104 70 182 238 192 228 132 232 10 153 179 148 98 82 244 131 80 239 134 59 56 240 126 199 43 11 130 157 79 67 101 65 194 6 40 215 138 185 162 103 201 151 144 143 208 99 236 250 249 31 196 166 255 34 128 93 252 66 105 110 219 108 141 95 163 206 125 147 119 74 33 256 189 241 114 36 136 53 142 154 41 9 225 259 8 16 61 177 229 204 145 12 187 170 180 243 198 197 188 77 35 73 226 27 48 44 7 253 64 76 227 161 233 117 57 58 18 220 168 42 152 100 251 83 173 84 202 222 203 52 140 213 14 224 45 205 90 160 149 55 50 195 139 106 178 174 86 165 183 111 5 15 2 184 94 207 121 172 164 63 133 3 25 4 116 13 159 68 91 17 107 155 78 97 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.18 10 0.37 11 0.37 12 0.3 13 0.3 14 0.1 15 0.57 16 0.42 17 0.19 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.19 38 0.15 39 0.42 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 6 -0.65 7 -0.84 8 -0.66 9 -0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 6 14 17 18 19 20 22 rings 6 21 23 24 25 26 27 rings 6 7 8 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 1