4234078 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 16 9 9 9 8 8 8 8 8 8 7 6 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 2 3 4 5 5 6 6 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 21 22 23 23 24 24 25 25 27 28 28 29 31 31 31 7 8 11 15 32 32 32 18 26 17 30 26 30 12 37 16 33 34 14 17 20 18 24 19 25 26 35 36 22 38 39 23 40 27 41 22 27 31 42 28 32 30 44 29 43 45 29 46 47 48 49 50 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -3.1452 -1.3881 -1.8778 -0.0928 0.9569 3.4845 -2.9637 -4.355 1.012 4.3229 -1.8002 -1.6814 2.4222 2.6924 -3.0102 -0.9695 2.8281 2.2681 -2.2843 1.7763 1.9676 2.6106 -2.1803 3.3182 -3.6354 0.4352 1.5511 -2.804 -3.5314 3.7529 1.724 -1.4035 -2.6765 -1.1533 -0.9055 -1.5328 -0.9128 2.9442 2.3426 -1.7889 1.4171 2.9392 -4.2039 3.5308 1.0418 -2.7345 -4.0162 0.756 2.5057 1.7262 -1.3752 4.2135 3.9886 3.0426 -2.9571 1.272 -0.7842 -2.1141 -5.0471 0.3366 -2.3441 -2.956 -0.1637 -1.3221 -0.0861 -4.2986 1.1 -2.6941 1.0513 -0.2505 2.145 2.2522 2.0694 -1.1286 -0.2378 -4.1849 0.8957 1.9338 0.7802 0.1979 3.3619 3.3036 -3.1323 -2.2652 -4.7649 -4.9641 -2.1433 -3.4373 -2.835 1.1625 -1.1954 3.2188 -1.1281 -1.9628 0.7982 2.7156 0.6742 3.8028 4.112 3.1214 1.0849 -1.4635 0.6373 -0.1674 -0.3083 -1.0856 2.397 0.7784 0.6667 -2.9964 0.7113 -0.6317 0.5811 -0.2812 -0.1171 -0.5343 0.1496 0.1544 0.1904 1.8216 2.1359 0.9073 -0.7576 -1.4508 -1.3425 0.0184 2.5926 -1.9978 -2.2903 -1.9197 2.9622 -0.4449 -1.0529 -1.297 -1.5227 0.1301 1.1891 -0.2909 1.2379 1.1508 2.2181 0.5356 -1.5924 -2.1128 3.5481 -2.7491 -3.2565 2.7037 2.801 4.0308 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00409B5E0000002E Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.2456 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.642 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18194146163616948698 10498660 4 18336543944721466927 11513181 2 16833774526157067894 12156800 1 17042632257511341556 13122387 1 17978782420281680087 1361 2 18194947751413448831 13947920 24 18118144652062493076 14114206 34 17844546421749447532 14114207 22 15152707658019058177 14114211 80 18196680503980973919 14117953 113 17690259930698795687 15840311 113 17557445459601100451 17977149 70 18123485018539929142 19930381 70 18267280111504346919 20764821 26 18337657707045241895 23536364 44 17912109186805139974 238 59 18270101432075829943 35225 105 18188751916700009023 3797600 57 16734681989833258314 463206 1 17405689394953560521 5252454 2 18338808900004382675 5283178 26 18057907868452570575 6287921 2 17262455392211409858 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.38 7.12 6.15 2.58 0.9 2.82 0.08 -0.55 -2.42 1.17 0.64 -1.44 -1.6 2.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1277.081 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 46 259 32 38 232 125 168 153 74 102 87 246 64 63 183 184 220 82 59 44 65 190 106 175 147 228 116 123 66 204 92 113 26 225 34 62 24 6 119 250 152 145 155 7 194 47 104 255 45 60 84 83 245 128 205 20 80 217 115 258 43 135 260 11 21 57 233 55 254 9 143 31 51 132 35 161 110 49 181 192 73 247 1 186 112 226 12 179 81 160 48 85 172 70 36 5 165 214 197 93 256 248 224 159 50 18 265 237 118 219 52 130 39 216 79 75 86 206 97 58 208 212 108 137 188 157 150 8 170 211 15 222 141 29 200 127 163 25 71 19 261 40 158 173 95 30 266 61 53 94 189 107 2 262 124 251 264 17 162 151 98 177 235 72 227 88 136 202 241 221 209 122 33 77 103 185 28 117 252 54 105 244 4 27 196 199 131 23 142 22 76 111 198 171 253 243 114 257 69 174 134 96 210 16 201 90 68 203 148 67 195 213 138 13 101 169 240 56 121 99 109 139 215 230 149 234 167 140 120 100 10 41 180 126 42 238 236 178 129 164 14 193 91 78 242 133 146 187 156 249 182 3 191 89 229 37 231 239 166 176 263 144 218 207 223 154 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 1.45 10 -0.57 11 -0.91 12 0.36 13 0.03 14 -0.17 15 -0.01 16 0.06 17 0.08 18 0.42 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.14 24 -0.14 25 -0.15 26 0.66 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.71 31 0.14 32 1.16 37 0.42 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.43 6 -0.23 7 -0.65 8 -0.65 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 10 acceptor 1 11 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 13 17 20 21 22 27 rings 6 15 19 23 25 28 29 rings 6 6 13 14 17 24 30 rings 32 0 0 0 0 0 0 0 1 1