7636 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 8 8 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 7 11 11 4 5 7 14 6 15 16 9 17 18 8 19 20 21 22 10 23 24 25 26 27 28 29 30 12 13 31 32 33 1 1 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 2 1 1 1 3 4 5 7 14 3 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 1.7362 3.1033 -0.6897 -1.9293 -0.7352 -3.2444 0.5811 -4.4692 -0.7976 -5.7809 2.9333 4.0065 5.286 -0.6506 -1.9931 -1.8092 0.1541 -1.5867 -3.1899 -3.3928 0.637 0.5618 -4.3568 -4.5186 -1.6932 -0.8315 0.0817 -6.6199 -5.9459 -5.7823 3.7404 6.0734 5.5837 0.0081 1.1002 -0.0975 0.5524 -1.6414 0.2072 0.4313 0.8431 -2.3258 0.4833 0.4162 -0.1174 0.1403 0.2326 0.2664 1.6435 -2.009 -1.9725 0.5282 -0.8779 0.0923 1.5285 1.9337 0.5288 -2.0357 -3.4121 -2.0991 0.9647 -0.5986 0.8143 -0.7169 -0.2519 0.7362 0.3768 -1.1325 0.3506 -0.2998 0.3946 0.4064 -0.3345 -0.2568 -0.964 0.4239 -0.1358 0.7285 0.4427 1.3984 -1.3565 -0.285 0.9219 0.9992 1.4537 0.4111 -1.3752 -0.3361 -0.2564 -1.3062 -1.5205 -0.8295 -1.5731 -0.0881 0.4065 1.4672 1.5918 1.0777 -0.413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001DD400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.6205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922049 32 18410576171722646295 11287383 113 15913320325658885881 114248 4 15339115741124617889 12119455 92 18335136479938538111 12500047 106 18131062779733007286 12714333 28 15482667974725212561 12815109 37 10015862080947104409 12932764 1 14274003494544205000 13533116 47 17560800971103143598 14115302 16 18413110589127206832 15342168 16 15431463821667983220 15501527 24 11383824996083282008 17834072 8 18411424982078170766 17834076 25 13542462068360268448 18186145 218 17845923096264752489 18222031 100 11746942018365506785 187816 3 17489588961087365449 20279233 1 17131840893223611862 20645477 56 18342736347090736592 20724930 69 18202280303742209247 212847 35 18334297578125871836 21524375 3 18409730642896040691 2297311 6 11458700569835682834 23402539 116 18060129951429739285 23559900 14 17918272082764754088 265663 24 17967250905849383667 2916195 48 17632286887286396225 3250762 1 17269174447997649817 366044 4 18343018887272201099 42 15 16950564372033363752 42630746 31 18200594692182194471 42788 4 17676205762376474465 474229 33 18410293632016123851 58051976 100 18335139829981620950 6430166 295 18407757032177040957 69090 78 18342171176401904934 81539 233 18335421219159374839 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 255.8 11.15 1.46 0.89 1.68 1.25 -0.09 -4.21 1.88 0.56 -0.39 -0.27 0.05 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 471.907 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 161.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 210 98 173 253 221 91 186 85 257 167 80 73 182 184 122 229 217 180 34 38 61 155 250 121 264 2 188 54 178 138 92 135 137 127 145 40 64 197 246 134 75 260 17 244 201 37 23 236 193 199 204 209 78 120 100 19 93 235 172 150 63 105 113 30 226 241 102 57 88 222 119 84 213 233 76 47 152 211 215 35 28 115 214 202 31 42 87 228 3 68 130 123 103 248 117 170 118 70 181 95 230 124 157 237 247 223 62 24 206 189 203 131 81 49 60 126 55 175 8 46 97 94 11 74 144 252 41 59 262 258 238 232 259 111 72 158 132 164 43 263 101 216 106 139 242 107 114 58 169 162 156 32 198 218 147 148 219 161 65 194 45 89 36 192 14 140 48 212 208 5 146 207 82 16 128 227 154 79 52 13 151 225 96 83 20 6 168 256 142 27 22 56 133 261 90 4 67 153 112 220 243 15 185 234 254 51 149 104 249 231 239 174 10 224 25 177 190 109 99 7 191 205 183 18 136 143 29 159 196 69 9 251 200 108 179 77 53 163 12 240 166 116 39 21 195 245 110 129 33 187 255 171 141 165 125 160 26 71 86 44 66 50 176 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 9 1 -0.43 11 0.71 12 -0.14 13 -0.3 2 -0.57 31 0.15 32 0.15 33 0.15 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 10 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 9 hydrophobe 5 3 4 5 6 8 hydrophobe 13 1 0 1 0 0 0 0 1 1