2572725 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 35 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 14 14 16 16 17 17 17 18 9 18 8 15 7 12 10 15 11 10 19 20 10 14 13 15 13 17 21 16 22 18 23 24 25 26 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 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 7.198 4.0669 -0.8552 -5.2998 1.1139 -1.7296 -4.2638 0.4614 2.9217 1.5306 -3.1912 -4.7799 -3.4118 3.5251 -1.8663 4.9466 -5.7419 5.3753 0.6168 0.6088 -2.7181 2.9858 5.6124 -5.2299 -6.3846 -6.3775 0.7884 1.3587 -0.197 -0.2715 1.5941 -2.3266 -1.1976 -0.7168 0.0858 0.403 -0.4429 0.9825 0.9145 -1.1524 -1.1131 -1.055 2.0916 0.2541 -1.3265 -1.3219 1.7421 -2.0912 -1.9089 3.0589 2.0493 2.044 0.0212 -0.0099 -0.0092 0.0103 -0.0372 -0.0109 0.0033 -0.0179 -0.0059 -0.0203 0.0011 0.012 0.0063 0.0114 -0.0066 0.0215 0.0192 0.0114 0.8794 -0.9197 0.006 0.0166 0.0354 0.02 -0.8656 0.9088 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002741B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.6376 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 14979961376308906230 10411042 1 17978510064571136759 11089746 13 17632290199022588120 11315181 36 17894632599530779147 117890 112 18412825776844778160 12091667 2 18412263960430524047 12107183 9 17762338011661900746 12236239 1 18334011683806694138 12516196 113 17918273169212372392 12616971 3 13767932355617466794 13073987 5 18407760326385536147 13167372 99 18409448051412754744 13533116 47 17203612528481910182 14251764 18 18335419079743032083 14729087 3 18342734118266694608 15048467 5 18408885140182454884 15183329 4 18412262809284323912 15196674 1 18410575093268844261 15242433 33 18409449193947836926 15501527 16 18411421691985295001 15716309 27 11169919381144669217 16079462 125 18059845182556075640 17834072 33 18342737450928889286 17834072 8 18342739606759859316 17844677 252 18336836397576251865 19489759 90 14261355747422406459 20281389 69 18260828176650318205 20621476 66 18411423873644493785 20645477 56 18408602573846006295 20645477 70 18201160962567432854 20681677 155 18333730238895021154 21150785 3 11383830507259500528 21267235 1 18337679705762197779 21279426 13 18268149747222340142 21421861 104 17822842071244947522 22224240 67 14779552296491565529 23402539 116 18273208695159540741 23402655 69 18341891887584491094 23536379 177 18408322177096017170 23559900 14 18130500920616851192 300161 21 18343298180711311602 3004659 81 18335141947959868270 34934 24 18411415112111578978 3545911 37 18412828005959074664 4073 2 18041002890567085338 4214541 1 18410575110438157447 42788 4 18410855460138737282 4463277 17 18410293618999164780 5104073 3 18335420187865674867 542803 24 18202563981773353178 59755656 520 17022619797434808146 6328613 192 18410015459574196084 7226269 152 18131072610586087841 77779 3 18409449223479689122 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 351.77 16.98 1.81 0.61 4.92 0.02 0 -5.82 -0.17 -1.35 0 0.14 -0.03 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 719.1 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 240 40 103 149 139 270 81 169 231 198 106 213 66 136 243 55 226 269 122 246 76 125 5 176 160 171 262 67 73 62 96 27 117 99 273 174 253 86 179 28 200 251 133 166 97 148 80 245 45 77 4 260 161 18 2 193 190 107 9 43 95 130 177 49 78 88 204 64 54 109 8 90 69 21 217 254 44 84 219 158 114 71 239 74 151 244 68 20 100 261 238 70 178 152 167 116 30 98 59 252 3 211 255 146 17 232 233 10 42 191 184 185 83 94 272 163 258 235 72 111 11 35 155 142 264 135 154 121 29 101 159 63 120 38 265 229 31 127 197 12 234 150 105 173 180 134 92 132 14 113 115 15 196 207 221 137 222 112 209 214 143 56 36 256 164 237 50 16 93 60 182 23 266 119 199 102 175 227 147 267 138 34 165 22 47 145 82 19 52 89 183 168 39 37 110 118 32 85 188 248 257 108 170 223 181 195 157 53 58 210 201 123 263 194 104 13 48 268 218 203 87 65 126 216 41 7 247 140 189 91 259 61 24 6 249 128 33 186 202 153 46 208 172 131 215 212 144 187 228 230 271 224 192 156 206 79 236 51 205 162 26 225 25 75 220 129 124 57 141 242 241 250 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.06 10 0.59 11 0.2 12 -0.04 13 -0.15 14 -0.15 15 0.81 16 -0.15 17 0.18 18 0.1 2 -0.08 21 0.15 22 0.15 23 0.15 3 -0.43 4 -0.02 5 -0.57 6 -0.57 7 -0.41 8 0.34 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 2 9 14 16 18 rings 5 4 7 11 12 13 rings 18 0 0 0 0 0 0 0 1 2