5283155 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 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 12 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 18 19 20 20 21 21 22 12 52 23 55 23 5 6 24 25 7 26 27 8 28 29 10 30 31 11 32 11 12 33 34 35 36 37 38 15 39 14 16 40 41 17 42 43 20 44 23 45 46 19 47 19 21 48 49 50 22 51 22 53 54 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 9 15 39 1 1 8 6 32 11 9 38 1 1 15 12 44 20 51 22 2 1 17 14 47 19 18 50 1 1 21 18 53 22 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 0.4065 2.1243 0.2201 3.1528 2.6707 3.1073 2.7018 3.552 1.4112 2.1982 2.7969 0.3613 -1.4199 -2.1445 -1.0234 0.0771 -3.611 -3.8192 -4.3243 -1.9115 -4.0738 -3.2383 0.7858 4.1791 2.5355 1.6457 3.2935 2.1007 3.7789 3.7287 2.095 4.5453 1.2484 1.3213 1.1589 2.2464 2.8057 3.1936 0.5814 -1.5771 -1.8605 -2.0314 -1.663 -1.3222 0.5192 0.2465 -4.1444 -2.7696 -4.3463 -5.3886 -1.5937 0.2304 -5.0574 -3.5639 2.5739 -2.6736 2.3531 1.873 0.2561 1.0768 -1.257 2.5866 -2.0514 -3.353 3.409 -2.9866 -2.4555 2.0537 2.2088 -2.7901 2.3245 1.9251 0.0391 0.9987 -1.9606 -1.4224 -2.3091 2.1547 0.5547 0.4993 0.7768 0.8416 -1.5134 -1.5007 2.8933 2.8242 -1.853 -4.4003 -3.3384 3.1575 4.477 3.2267 -3.5083 -1.3963 1.0372 2.7359 3.2405 1.5714 -3.829 1.6233 3.3485 2.5527 0.2039 0.2837 0.9385 -0.9293 -3.6152 -1.7856 -3.3375 2.2413 2.1323 2.3824 3.5265 -1.033 -2.2348 -1.2769 -1.9845 -0.0835 0.0534 -3.1605 0.5112 0.7199 1.2678 -0.0748 0.2336 1.1569 0.0802 -1.6193 -0.5798 -0.3377 -1.3607 -0.7968 2.4782 -0.7836 -0.1601 -2.4859 -3.1065 -1.6157 -2.1097 -1.7524 -1.1039 0.3103 0.3436 -1.038 -3.395 -2.9266 -4.0525 1.3781 0.5444 1.6529 2.0069 -0.4296 -0.8197 0.3752 0.4424 0.807 0.792 -1.8726 -2.5526 -0.3574 -0.4582 2.301 -1.6556 -0.6681 3.2471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00509D5300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.8809 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18190749617574125742 11244481 83 17489004050892325985 12539773 59 17621899590242844537 13617811 41 18262789792317269933 13947920 24 17183088253784430036 14251757 17 17988076815557107329 18336668 15 18120925123294533858 20531524 4 17765711708430768480 20764821 26 17473822200499830111 238 59 17824005384179232332 238918 7 17411594184653420136 6287921 2 16617876063757225611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 7.39 5.39 3 4.33 0.71 1.43 0.47 -4.77 -2.57 0.08 -1.76 -3.52 -2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 860.509 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 51 102 54 112 154 9 78 238 35 217 118 45 66 137 79 159 164 21 67 46 194 101 166 214 230 69 157 161 213 92 243 226 200 12 133 90 204 147 186 219 182 125 148 73 106 142 134 241 198 97 98 18 199 5 110 91 150 168 20 187 117 189 68 218 203 190 245 162 26 36 85 81 4 210 205 99 76 202 177 11 14 96 103 23 136 143 206 38 215 183 229 60 175 62 17 127 37 16 84 139 209 235 80 107 27 237 104 8 233 15 195 153 167 170 140 145 239 178 158 126 172 94 10 128 65 191 109 212 207 223 83 40 156 236 184 100 173 221 43 25 129 222 146 119 50 30 169 188 123 95 231 179 225 211 163 120 88 151 75 41 244 111 49 74 61 48 131 70 113 42 216 185 242 144 13 155 130 152 201 232 22 181 220 149 192 47 57 165 141 224 234 197 132 240 82 116 89 87 56 196 52 32 180 86 33 58 171 227 39 176 34 64 138 44 115 228 31 29 71 208 2 6 114 135 72 93 105 77 53 28 63 122 174 3 7 193 121 124 59 160 19 24 55 108 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 11 -0.29 12 0.42 14 0.14 15 -0.29 16 0.06 17 -0.29 18 0.28 19 -0.29 2 -0.65 20 -0.15 21 -0.29 22 -0.15 23 0.66 3 -0.57 32 0.15 38 0.15 44 0.15 47 0.15 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.5 6 0.14 8 -0.29 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 13 14 16 17 hydrophobe 5 4 5 6 7 8 hydrophobe 23 1 1 0 4 4 0 0 1 1