31289 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 3 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 27 28 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 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 -4.7017 0.4897 1.8087 -0.7114 3.0455 -2.0321 4.3628 -3.2492 5.5597 -4.572 0.4509 0.4435 1.8569 1.8306 -0.6616 -0.6754 2.9901 3.0314 -2.0714 -2.073 4.413 4.41 -3.2347 -3.2334 5.5574 6.4914 5.554 -5.4609 -1.1277 -0.2723 0.5023 0.6763 -0.4005 -0.0999 0.3728 0.8208 -0.5622 0.0904 -0.8782 -0.9636 1.1854 1.1255 1.2964 1.354 -1.0959 -1.0111 -0.7444 -0.7667 1.0959 0.9409 1.4609 1.4696 -1.1184 0.0095 -1.2823 0.7433 0.0419 -0.0441 0.001 -0.0008 -0.0081 -0.0132 0.0624 -0.0051 -0.0227 -0.0112 -0.9572 0.8059 -0.8562 0.9038 0.9023 -0.8623 0.8387 -0.9196 -0.9005 0.8572 -0.7598 0.9985 0.8838 -0.8879 -0.9655 0.032 0.8017 -0.0553 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A3900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -2.344 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18334295357648443560 114248 4 18409167718612157360 14123238 8 17894631452653126876 1420 363 18413112766137633650 14251718 22 18260268568376183722 15242439 84 12612755717885191628 17834072 33 18335986458161241636 17834076 25 8142085360028504941 18342897 14 9871749091841743494 187816 3 15719393927686645229 20645477 70 18341051796957401566 20719005 15 18411136935453038564 20767249 13 17676487246174922960 20828058 44 18273496788543691263 22485316 2 18334010571230796747 23402539 116 18113894949051986597 42788 4 18410855460407840580 57483677 66 18410008819359317722 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 199.93 12.39 0.91 0.61 3.2 0.04 0 2.31 -0.1 -0.41 0 0.04 -0.01 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 353.468 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 130.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 123 25 258 47 169 237 175 137 231 98 276 220 50 124 89 14 266 2 37 52 247 27 46 36 61 168 252 273 62 66 118 182 260 31 177 274 24 187 17 228 19 244 129 99 9 246 238 264 183 103 15 265 224 33 159 254 3 28 268 269 8 255 127 26 125 232 154 79 271 20 257 56 12 195 32 76 215 243 90 150 6 40 112 63 64 210 4 38 120 263 218 132 170 92 42 270 60 196 184 57 277 133 130 78 72 44 87 65 59 179 30 117 201 5 136 106 58 167 204 239 191 126 91 275 93 45 119 135 128 236 131 139 107 226 251 202 151 10 70 122 138 240 121 165 35 253 148 230 48 68 86 34 142 234 80 73 198 160 140 256 206 272 158 116 174 11 186 43 88 39 250 114 164 100 262 222 104 29 188 51 41 109 208 108 95 111 22 219 143 85 178 261 13 145 245 141 173 233 7 55 242 185 16 212 217 81 96 180 21 115 209 193 105 162 248 171 144 190 199 23 181 113 71 146 267 166 249 153 69 216 214 229 203 194 101 67 221 207 200 102 84 110 83 161 18 241 134 74 172 97 82 235 94 156 54 197 176 225 163 152 205 149 53 259 75 77 211 227 147 49 189 157 213 155 192 223 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 4 1 -0.57 10 0.45 28 0.06 8 0.06 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 2 1 1 acceptor 1 9 hydrophobe 10 0 0 0 0 0 0 0 1 2