25109985 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 57 58 59 17 8 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 16 16 17 17 17 17 18 19 19 19 21 21 22 22 23 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 12 20 11 15 20 11 13 41 15 23 48 9 10 11 33 14 34 35 15 36 37 13 16 38 39 40 18 42 21 22 18 19 43 44 45 20 46 47 25 49 26 50 24 51 52 28 29 27 53 27 54 55 30 56 31 57 32 58 32 59 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 8 9 10 11 33 1 1 12 2 13 16 38 1 1 14 9 42 18 45 17 2 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 57 58 59 -2.0061 2.5821 -0.0299 -4.3774 3.5928 -0.3316 -3.5891 -1.2618 -0.4496 -2.6048 -0.482 1.8406 0.5224 0.8545 -3.6253 2.67 3.3574 2.0499 4.055 3.4049 2.514 3.5897 -4.4545 -3.8431 3.2777 4.3534 4.1974 -3.0495 -4.0685 -2.4814 -3.5003 -2.7069 -1.4386 -0.2725 -1.0235 -3.0353 -2.4987 1.6135 0.7066 -0.0324 -0.7921 0.7988 4.0021 3.2149 2.0981 5.099 4.0875 -2.9157 1.7987 3.7215 -4.6493 -5.42 3.1554 5.0673 4.7912 -2.8636 -4.6864 -1.8635 -3.6848 4.6413 -0.7151 -2.0974 -2.0764 -0.6952 -0.611 -1.0167 -2.8462 -4.1459 -3.1082 -1.827 0.4957 0.4532 -3.9126 -2.034 1.7015 -3.7043 -3.9877 -2.4821 -1.1958 2.9047 1.6098 0.1393 1.2635 4.0162 2.7214 3.9246 2.213 1.3585 3.2574 2.403 3.3526 -2.444 -4.5883 -4.8843 -4.0506 -3.2193 0.5298 0.2907 1.3887 -0.4549 -3.6427 -4.5816 -3.5722 -4.2496 -2.4473 -2.5206 -1.0617 2.9888 0.6889 0.4523 -0.1475 4.9532 2.6514 4.7903 2.1477 0.6277 3.9888 2.4647 -1.9511 0.1272 1.8799 -0.6671 -1.9507 0.1214 1.2451 -0.0605 -0.1994 0.6157 0.7686 -0.1593 0.6262 -0.9134 0.3028 0.2271 -0.9907 -0.3094 -0.3978 -0.8493 -0.4612 1.2719 1.1925 0.4074 -0.1048 1.6282 0.9398 1.0513 -0.9659 0.322 -1.6953 -1.0513 -1.0671 0.7894 -0.7726 0.2534 1.702 -1.2334 1.694 0.5078 -0.7701 -1.9649 -0.8608 -2.0701 0.7449 -0.7317 0.6977 2.0042 -1.275 1.8332 2.2246 0.7592 -0.6401 2.4436 1.218 2.1201 -1.4803 0.8366 -2.7648 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017F25E100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.6026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10256941 240 17910642652704499648 10439779 11 18122896534541982682 10675989 125 18338507638276856807 10842077 115 18193249975799325569 11513181 2 18200322137904993871 13773456 30 18265311985353563357 14466204 15 18266176137168595754 15351339 4 16604623624158970333 19311894 1 17693660316695043711 20567600 299 18196657289366221374 20764821 26 18411427223365284005 23559900 14 18342460331296878474 25019877 29 17270055148111482887 463206 1 17691411810778149100 469060 322 18048043157840035161 5047190 48 18122627416428833756 5171179 24 18339640036273812167 581034 39 18048326823250339684 6176135 31 18340204201761046433 6287921 2 18335995215504905117 6608658 132 17181655607561077156 7399639 24 18267872863608327907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.98 9.52 7.67 1.53 1.35 0.39 0.17 4.2 -0.14 -3.16 1.55 0.19 0.8 3.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1305.801 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 127 240 184 233 234 246 195 61 92 122 252 131 150 113 39 121 46 223 229 142 225 250 16 94 210 179 230 33 37 7 155 69 123 86 41 38 164 231 76 98 59 197 181 45 79 67 24 216 110 237 172 90 57 188 135 62 27 146 232 25 241 214 106 228 114 144 245 148 26 2 80 152 238 219 199 116 227 136 68 202 169 100 34 91 74 192 247 173 239 42 118 205 211 43 248 204 251 217 103 143 51 226 30 162 175 111 58 151 48 77 159 44 83 35 208 4 221 222 177 154 55 15 160 209 203 53 243 72 101 125 47 78 191 17 96 117 147 9 132 166 124 50 212 23 149 183 193 171 129 65 220 187 215 31 145 70 236 60 5 102 82 3 54 176 170 40 99 56 157 75 126 186 95 249 153 19 182 52 104 167 11 200 88 18 84 141 10 198 163 73 66 13 161 87 105 108 8 207 128 218 130 22 235 107 194 185 165 140 63 138 168 178 36 12 32 112 213 196 14 139 120 6 115 93 156 242 81 64 137 174 109 206 189 49 85 89 21 201 244 158 20 133 97 190 71 224 180 134 119 29 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.18 10 0.06 11 0.57 12 0.42 13 0.3 14 -0.29 15 0.57 16 -0.14 17 0.14 18 -0.29 19 0.06 2 -0.43 20 0.66 21 -0.15 22 -0.15 23 0.44 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.18 4 -0.57 41 0.37 42 0.15 45 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 -0.73 8 0.06 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 16 21 22 25 26 27 rings 6 24 28 29 30 31 32 rings 32 2 2 0 1 1 0 0 1 4