9548885 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 47 48 49 50 51 52 53 54 55 56 8 8 8 8 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 12 12 13 13 13 14 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 19 20 20 21 22 22 23 2 12 55 24 56 24 6 7 25 26 8 27 28 9 29 30 13 31 32 11 33 11 12 34 35 36 16 37 38 39 40 15 17 41 42 18 43 44 20 45 24 46 47 21 48 21 22 49 50 23 51 52 23 53 54 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 12 1 16 10 37 2 1 9 7 33 11 10 36 1 1 16 12 45 20 51 23 2 1 18 15 48 21 19 52 1 1 22 19 53 23 20 54 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 47 48 49 50 51 52 53 54 55 56 -4.2593 -4.7078 -0.0079 0.9786 0.4955 1.8352 -0.7131 3.04 -2.0206 -2.3388 -2.7472 -2.8317 4.3723 1.8195 2.1992 -2.292 1.075 2.9211 1.3612 -1.1823 2.5621 0.4363 -0.6856 0.6907 0.4971 0.4026 1.8331 1.9417 -0.683 -0.6413 3.0577 2.9267 -2.3897 -2.7826 -1.253 -3.7007 -2.52 4.4044 5.1945 4.5377 1.1938 2.7238 2.8692 1.3025 -2.8766 0.1569 1.7064 3.8371 0.7947 1.7446 -0.607 3.2127 0.7307 -1.2521 -4.9844 -0.2507 -0.5046 0.1771 2.5976 2.7243 1.7048 2.3335 2.5773 1.4544 1.9386 0.9017 1.1909 -0.4829 2.0564 0.0564 -1.4151 -1.5597 0.6387 -1.9475 -3.8823 -2.2946 -3.0006 -4.0211 -3.3251 2.0819 1.5127 0.7279 2.53 3.3043 2.846 3.531 1.2711 0.4779 2.1015 1.6721 0.9424 0.8117 -0.6837 2.2148 1.3872 3.0192 0.1507 0.6492 -1.4985 -1.9874 -1.7503 0.0673 0.5839 -1.4271 -3.6344 -4.8906 -2.0812 -3.2625 -4.7632 -3.5318 0.9951 3.536 0.2673 1.4669 3.7416 1.6979 -2.3458 -1.9456 -1.9867 -2.2906 -2.3548 -0.0923 -1.5112 0.346 -1.8715 1.7175 1.9227 -0.5568 2.9149 0.7182 0.1599 -0.3793 -0.033 -1.0205 -1.2644 2.6995 -3.4264 -1.8545 -0.8675 -2.4448 -0.9245 -2.5251 -3.3715 -1.8046 -3.3638 0.5491 0.0423 -1.8703 1.3795 -0.7889 -2.1431 -2.365 0.8198 1.5258 2.7871 2.1698 -1.4575 3.0913 3.8083 0.4438 1.0602 0.3715 0.5165 -0.866 -1.7612 -2.168 1.02 3.5908 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091B45500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.6195 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11244481 83 17200517608896168412 12539773 59 14015433792944797230 13642711 20 17487607762200533248 13947920 24 17976528417904470630 238 59 17261811851523307879 2803657 2 13226888577498097911 35225 105 17265493265851076246 3524813 1 17690534421779251031 445580 8 17896872360445677932 469060 322 16247180064811653821 57091435 65 18114188523030977542 58250162 1 17469587964278707326 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 5.9 5.31 3.62 2.97 2.98 3.3 -0.26 -0.61 -3.26 -2.9 -1.25 -3.62 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 889.33 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 147 54 201 219 34 132 140 217 110 149 84 251 131 46 226 100 152 23 176 209 265 47 150 52 65 274 29 227 185 241 81 7 6 270 179 156 170 43 247 134 235 166 181 174 13 216 160 145 197 21 40 289 53 56 83 210 178 9 231 263 136 257 188 31 288 64 258 74 242 146 125 243 290 1 195 182 45 276 108 151 120 16 35 37 85 107 161 196 121 229 223 271 101 60 112 79 73 159 114 273 19 42 5 287 256 75 261 250 105 255 91 38 158 245 62 189 230 117 22 88 26 249 272 51 278 266 123 193 183 122 222 187 57 139 282 102 30 89 221 203 17 239 55 240 194 169 279 168 71 143 238 61 211 204 291 109 77 72 280 192 97 59 171 167 206 285 253 254 3 259 155 49 127 96 154 153 177 115 128 284 173 130 165 111 283 141 50 264 268 220 39 69 18 262 90 94 269 233 8 180 236 76 218 157 129 286 41 198 224 10 86 162 98 248 113 191 87 20 267 184 190 246 172 228 144 25 186 24 163 277 244 208 103 11 48 252 63 133 205 104 68 215 207 260 44 32 142 66 118 199 214 67 212 106 92 275 135 70 237 36 27 175 138 80 99 116 137 119 95 234 281 202 33 225 232 148 164 200 58 82 126 93 78 124 14 4 12 213 28 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.28 10 0.14 11 -0.29 12 0.42 15 0.14 16 -0.29 17 0.06 18 -0.29 19 0.28 2 -0.4 20 -0.15 21 -0.29 22 -0.29 23 -0.15 24 0.66 3 -0.65 33 0.15 36 0.15 4 -0.57 45 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.5 7 0.14 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 14 15 17 18 hydrophobe 5 5 6 7 8 9 hydrophobe 24 1 1 0 4 4 0 0 1 1