70542152 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 7 7 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 14 7 12 13 4 5 7 15 6 16 17 8 18 19 9 20 21 10 13 22 23 24 25 26 11 27 14 28 14 29 30 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 3 4 5 7 15 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 -1.1023 3.7985 0.3334 -0.6392 1.4048 -1.716 -0.3975 2.5382 -2.6797 -0.3111 -0.9921 -1.751 3.2423 -1.7282 0.8373 -1.1362 -0.0575 0.93 1.8502 -1.2309 -2.3036 2.1435 3.251 -3.2131 -3.4198 -2.1452 0.2644 -0.9494 -2.3103 -2.267 -0.8245 0.1977 0.8931 2.077 0.8835 2.2602 -0.4364 -0.1315 3.4006 -1.1708 -2.3815 -2.0067 0.054 -2.8146 1.0929 1.958 3.0058 0.6935 1.8856 2.4392 1.3413 -1.152 -0.0263 3.231 3.4867 4.3528 -0.8272 -2.9864 -2.2992 -3.7548 1.1215 -1.2193 0.1362 0.3628 1.2582 -0.7147 0.0353 1.0646 -0.4248 -1.1365 -1.1973 1.0254 -0.2112 -0.1 -0.8185 1.335 0.4278 2.2296 1.3235 -1.6815 -0.8189 1.123 1.8907 0.5157 -1.2264 -0.3499 -1.9892 -2.0981 1.9079 -0.125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434634800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.0631 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17690260626319882512 12138202 97 18339366249414785076 12326174 3 17110140067916758752 12532896 13 18125413376861499648 12759256 9 16896782057044898425 14817 1 12733475926973440001 15502708 8 18410011061189659108 15906896 17 18334009467308144315 16945 1 18337096934592487521 20361792 2 18051690246209275254 20645476 183 18190180092426784732 20711985 344 18337096964699508466 21524375 3 18048303462358609685 23419403 2 17266987197200061263 23552423 10 16830943309437751487 23559900 14 18129655285318246866 23598291 2 17766012966253983859 2748010 2 18125737685436036574 3250762 1 18055893601884857808 4175511 376 17328310143130510583 4175511 71 17976270350087696435 458136 41 17907590120652506265 53812653 217 18408882940789733042 576247 118 18046630285023776626 7364860 26 17114664575481660795 81228 2 18264467633215959081 81539 233 17759231908583499237 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 278.15 4.21 3.73 1.3 4.35 0.15 0 2.16 -0.86 -4.77 -0.55 0.33 -0.33 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 551.963 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 161.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 246 177 265 55 248 204 202 47 233 259 67 201 242 256 191 215 236 59 134 179 151 214 132 164 183 239 220 186 138 253 193 222 146 148 273 82 195 136 208 235 209 49 159 25 116 243 73 118 196 182 234 260 210 100 267 244 163 93 176 162 232 7 188 155 53 228 72 61 255 85 76 199 169 95 32 137 135 153 5 223 270 113 218 181 124 241 198 264 258 251 266 172 231 257 180 81 110 101 261 252 112 225 4 143 86 60 144 65 123 41 149 240 254 269 237 50 92 63 2 189 18 190 128 104 122 206 87 119 250 271 194 121 131 203 211 71 94 216 262 111 102 145 263 34 35 230 40 157 219 51 150 187 173 11 221 212 66 120 57 272 170 37 22 245 130 168 42 142 89 166 227 274 26 70 78 226 197 229 48 224 16 98 126 84 167 147 46 106 91 247 140 200 268 27 68 161 249 184 133 105 90 158 99 96 107 10 75 29 13 31 88 217 54 69 125 117 175 33 156 52 3 64 152 213 115 129 205 154 45 21 74 127 185 114 44 8 192 97 19 165 238 160 24 14 80 178 108 171 23 58 103 174 36 56 20 62 77 139 15 43 79 12 109 83 39 141 6 28 30 207 17 38 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.62 10 -0.15 11 -0.15 12 0.16 13 0.36 14 -0.15 2 -0.56 27 0.15 28 0.15 29 0.15 3 0.14 30 0.15 7 0.17 8 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 9 hydrophobe 5 3 4 5 6 8 hydrophobe 6 1 7 10 11 12 14 rings 14 1 0 1 0 0 0 0 1 2