67822373 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 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 13 13 13 8 9 10 11 25 11 7 8 18 12 13 21 9 11 14 10 15 16 17 12 19 20 22 23 24 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 9 11 14 3 1 8 1 5 10 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 0.0939 -1.4174 4.3247 3.0954 0.7977 -3.9361 2.0043 -0.3275 1.8307 -1.5301 3.1676 -2.8649 -5.2382 2.1456 -0.5156 2.0132 2.4845 0.7614 -2.9652 -2.871 -3.9042 -5.3233 -5.4255 -6.0232 5.1016 -1.9289 1.0274 -0.1661 1.7288 0.5037 0.4727 -0.3384 -0.4303 -1.4512 0.2015 0.5389 -0.2398 0.0817 -0.7305 -0.6677 -1.1094 -2.3036 0.9647 -1.3209 -0.0062 0.2631 0.3184 -0.9871 0.6359 0.3929 -0.4035 -1.0014 0.1588 -0.1479 0.4145 -0.2113 0.4498 0.5105 -0.5765 -0.0962 0.1212 0.4691 0.3129 1.4655 1.5626 -1.6009 -0.3699 -0.4964 0.3265 1.5392 -1.209 1.3785 0.1668 -0.2109 -0.0563 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040AE32500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.2467 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.726 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18409451383800616857 11031198 65 17988926669146670054 11062470 55 17312822671697661267 11471102 20 18343302548249894498 12119455 92 18409726266145186859 12815109 37 8430315731811402862 13380535 76 18342459252917754102 14251717 144 18343021077694829679 14252887 29 18187096022693519123 14325111 11 18411981381552162427 14415576 193 18411421691484349453 14943859 89 17703788145435752834 15219456 202 18263640671828210647 15375358 24 18187085044809903347 15775835 57 18343018912778143990 170605 34 18409166601688753306 17834072 33 18131627920346180831 18175812 5 18187368756852658319 18186145 218 18201164260431844198 20279233 1 18114189618389926067 20645477 70 18200313204484196767 21119208 17 15482671286065798320 23235685 24 18273208707754279098 23402539 116 17822284695826597439 23402655 69 18059288769658734589 23557571 272 17168422662918390701 366044 4 18341893004334348082 4047638 21 18410294726810427512 449060 50 18412548713020896723 449060 62 18410295813004636633 4990 188 17203334415720274143 58051976 378 18272368659395893319 581208 293 18343016675295419935 81539 233 18408322163863442750 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 243.81 8.13 1.46 0.77 6.28 0.45 -0.04 -2.18 0.61 -0.96 -0.29 0.11 0.01 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 472.08 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 149.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 161 269 71 133 246 200 244 103 116 117 192 14 242 264 66 252 184 257 208 225 148 100 4 95 239 266 168 259 41 258 63 26 163 178 191 83 261 124 150 270 92 24 62 217 105 219 165 231 250 33 185 218 37 241 173 23 193 248 177 74 111 236 226 147 110 93 46 211 123 181 67 77 263 84 114 209 30 159 253 176 20 146 119 112 72 213 31 214 232 215 255 49 139 262 61 16 251 65 155 174 29 167 189 180 136 228 101 156 172 59 138 265 175 157 122 152 235 187 53 131 210 3 125 12 182 86 164 158 64 107 254 243 188 216 141 127 203 97 104 144 170 267 221 223 186 2 137 234 19 190 134 142 212 268 15 60 220 202 207 69 58 199 11 40 227 201 35 54 36 21 52 17 245 194 88 140 128 151 56 205 154 89 38 145 198 132 113 51 94 130 81 169 91 162 135 76 39 68 34 171 260 273 247 237 13 73 90 25 229 126 47 27 9 6 238 183 249 240 43 129 55 143 75 120 121 96 80 224 102 256 48 206 272 87 8 204 195 10 70 98 5 78 18 106 32 153 271 230 166 79 50 197 149 233 45 44 82 7 118 57 85 42 196 109 179 22 108 28 222 160 99 115 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.46 10 0.45 11 0.66 12 0.33 13 0.27 18 0.36 2 -0.57 21 0.36 25 0.5 3 -0.65 4 -0.57 5 -0.9 6 -0.9 7 0.33 8 0.56 9 0.23 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 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 3 4 11 anion 5 1 5 7 8 9 rings 13 2 0 2 0 0 0 0 1 3