3632242 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 17 8 8 8 8 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 2 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 8 12 11 12 15 7 8 22 23 9 24 25 11 26 10 27 28 11 29 30 13 14 31 32 15 33 34 16 17 18 19 35 20 36 21 37 21 38 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 8 2 6 11 26 3 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 -6.4648 2.5093 5.1185 0.688 -0.5831 2.2139 2.8323 3.062 4.2524 5.1447 4.4935 1.213 0.5332 -0.9738 -1.3248 -2.6114 -3.6771 -2.6812 -4.8791 -3.8832 -4.9821 2.0982 1.1996 2.2143 2.8468 3.1005 4.2123 4.6862 6.1128 5.3238 0.7305 0.9831 -1.4135 -1.414 -3.6276 -1.8317 -5.7284 -3.9486 1.6391 -1.3282 -0.9704 -0.9989 -0.2845 1.0146 2.4019 -0.0581 2.4334 1.3844 0.0207 -1.5288 -2.4999 -2.2642 -0.8885 -0.2563 -1.0708 1.1166 -0.4796 1.7078 0.9097 0.7814 1.0459 3.1395 2.6873 0.0864 2.2565 3.4287 1.3487 1.6211 -3.5135 -2.4007 -3.0161 -2.3797 -2.1527 1.7492 -1.1136 2.7916 -0.7832 -0.3118 0.2811 -1.689 1.6524 0.076 -0.076 -0.5972 0.4867 -0.1644 -0.0918 -0.7194 0.2221 0.3284 0.881 0.4647 0.1575 0.4038 -0.232 0.0145 -0.3034 1.143 -0.3354 0.4483 -1.1349 -1.6843 1.569 0.3399 0.3459 -1.2187 -0.1423 1.2171 0.9929 -0.6686 0.2218 0.6426 -0.4731 -0.038 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00376C7200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.4282 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18411138064702396322 12011746 2 18410020914240021988 12403259 415 18336559290607609499 12403260 363 18412825776544052498 12596602 18 14346094021869437821 12633257 1 15285367227681733415 12769317 202 18340196410779755841 13103583 49 12396298119668759429 13402501 40 18408602560919601549 13464513 79 10447919564432706708 13551218 46 8790878597726503481 13583140 156 18114473356577181250 14123255 352 18408324397351522405 14251732 17 18334013882455331748 14251764 30 10737276922971291280 14251764 38 18411426119569732000 14790565 3 17981049610008354577 15003188 100 18411136935363576093 15061688 2 18335704948645756139 15196674 1 18410576214260726232 15238133 3 17968099759276192676 15375462 189 12035726561373393130 17834072 32 18411704317665146280 192875 21 17846504729436577592 193927 3 12391505425977291805 20157964 124 18342175544362611086 20567600 254 18040994021290391261 20715895 44 18410291385173247657 21033648 29 18261672674668604664 212916 134 17022903454107055803 21475661 188 18334575780447941516 22950370 63 9511464432903213903 23227448 37 18271245040195949255 23402539 116 18410569600375113455 23557571 272 17968110762771506043 23559900 14 18270684160406721382 2838139 119 18410848841921454989 2916195 48 18260548927067637857 33382 64 8790884098861899494 335352 9 18410857638605210478 345986 75 17316737916909197970 3472631 163 18339641145081892629 351380 180 18410012143415701724 4325135 7 18272650177966004727 474 4 18411420592178255139 57724786 102 17458633362485674660 6328613 192 18188783850726412012 67856867 119 18263073341045681435 7097593 13 7925325417526227035 8509985 295 18334570218771021202 9981440 41 18260831539894788771 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.56 13.22 2.66 0.97 5.09 0.07 0.02 8.27 1.76 -0.96 -0.05 0.14 -0.14 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 849.287 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 159 123 116 82 196 99 4 246 24 215 250 208 155 79 147 63 71 121 130 3 43 32 255 162 209 165 51 62 17 134 264 268 56 140 27 190 15 52 100 143 182 180 239 88 179 152 9 114 75 220 271 204 211 181 131 6 105 214 13 254 132 25 157 233 84 37 251 46 146 141 125 47 221 101 217 93 120 49 119 197 94 50 253 225 153 232 59 10 144 66 237 195 171 228 34 67 258 92 231 77 192 112 224 241 160 23 48 151 7 243 78 38 85 127 263 109 186 249 76 174 178 128 260 158 20 110 89 21 248 122 177 163 117 164 55 173 167 126 238 18 33 270 61 113 266 200 175 57 58 86 145 35 12 257 252 97 138 161 213 223 193 83 218 242 8 44 235 184 107 265 210 30 91 199 65 70 96 148 40 188 166 87 183 261 256 74 103 80 129 98 205 269 16 28 236 108 227 262 206 150 36 22 2 244 106 115 95 245 267 207 137 81 5 156 73 222 69 172 201 29 259 42 240 226 168 230 216 60 53 64 104 229 90 187 194 149 219 170 142 124 212 11 198 247 45 202 133 154 72 102 203 189 26 68 272 14 139 41 176 39 185 136 169 234 191 54 135 19 118 111 31 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 22 1 -0.18 10 0.06 11 0.45 12 0.66 13 0.06 14 0.06 15 0.42 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 0.18 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.57 8 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 16 17 18 19 20 21 rings 6 6 7 8 9 10 11 rings 21 1 0 1 0 0 0 0 1 6