206044 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 60 61 62 63 64 65 66 8 8 8 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 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 2 2 3 3 4 5 5 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 21 21 21 22 23 23 24 24 24 26 26 27 27 29 29 30 30 31 31 32 33 33 34 34 35 35 36 36 38 38 38 14 15 16 22 25 29 25 28 63 28 37 38 11 21 25 13 22 13 14 39 40 12 41 42 17 18 16 43 44 19 20 24 19 45 20 46 47 48 28 49 50 23 26 27 51 52 53 30 54 31 55 33 34 32 56 32 57 58 35 59 36 60 37 61 37 62 64 65 66 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 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 56 57 58 59 60 61 62 63 64 65 66 3.2592 4.6695 -3.9194 -3.079 -5.3553 -5.0868 -5.1818 -3.0113 5.0619 5.1457 -2.3761 -0.8792 4.981 3.8254 1.9022 4.7429 -0.1427 -0.2248 1.2481 1.1657 -3.2914 4.8705 4.8425 4.5638 -3.3143 4.6207 5.0363 -4.6546 -4.2383 4.5924 5.0081 4.7861 -5.4843 -3.3094 -5.8015 -3.6268 -4.8727 -6.4727 5.8308 5.6172 -2.7589 -2.6705 3.1609 4.0081 -0.637 -0.7817 1.8171 1.6374 -3.2523 -2.5401 4.2842 3.7755 5.4912 4.4652 5.2105 4.4195 5.1588 4.7641 -6.2108 -2.3373 -6.7865 -2.8991 -6.2374 -6.5936 -7.2703 -6.5481 2.7813 -0.7777 0.2002 0.0875 3.2641 4.1838 -5.1853 2.0988 0.2686 2.6589 2.8313 2.8191 1.1921 3.3515 2.7934 0.5611 1.8 3.8252 1.7872 3.8124 2.864 -0.872 -2.2069 1.0019 0.7409 -3.2901 -2.4203 3.5062 -1.1572 -4.5864 -3.7167 -4.7997 -1.5429 -2.1252 -2.8964 -3.479 -3.8644 -5.5092 2.767 3.1467 3.8592 2.3842 3.2353 4.4179 1.0111 4.6364 0.991 4.6311 2.1958 3.6453 2.0588 0.4252 0.8687 -3.1659 -1.5915 -5.43 -3.8831 -5.809 -0.7921 -1.8307 -3.1256 -4.2285 3.6928 -5.162 -5.1455 -6.6013 0.9742 -1.764 -0.6686 1.4856 0.2551 -1.8016 -0.2219 0.3195 0.2023 -0.5297 1.4056 1.2917 -0.8082 -0.2048 1.078 -2.0039 1.8959 0.5808 1.7891 0.474 -0.8911 -0.4211 0.1093 -3.3913 0.4698 -0.7412 1.4742 -0.8771 -0.5578 -0.227 1.9883 1.1376 -0.0632 -0.94 0.0492 -0.8275 -0.3328 0.2924 0.3204 -1.3905 1.4265 2.3635 -1.0714 -0.0299 2.4558 0.1204 2.2614 -0.0614 -1.757 -1.0237 -3.4384 -3.8852 -3.9565 -1.8099 2.1563 -0.8889 3.0509 1.538 0.2357 -1.3257 0.4412 -1.1264 0.24 1.3242 -0.3642 0.312 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000324DC00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.5384 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.808 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 17831849158461468498 10622 236 18265333915656458794 10928967 22 18196678249313093248 11478447 58 18335975445903317642 12633046 712 18337094701125176269 131258 38 18335978650602040694 15001296 14 18410856589704892050 15160629 131 18124308574536200547 15320291 9 18410296882853199466 15530120 55 17968109619887913846 17909252 39 18271803579323173794 19301676 85 18123183498966958215 20775530 9 17987797561120816413 25222932 49 18272090522326339556 260245 28 18047464535372453650 32027 91 18198330771934266688 4394409 98 17615402563186435029 44344687 77 18120105137251329275 50080093 196 16977563142358145894 6201460 15 18411422774196656786 636783 189 18260258681953443442 70251023 43 17978228584940659329 9831232 110 18193553596270115647 9831354 38 18120064270304411675 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 730.97 18.2 9.16 1.95 5.13 7.22 -0.72 17.49 -4.3 6.01 1.3 -2.6 -0.71 -1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1574.066 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 402.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 113 224 44 272 100 216 174 279 175 238 68 232 250 27 130 88 204 38 249 99 122 181 147 214 93 137 54 30 173 255 162 231 169 221 265 260 117 62 104 107 225 202 200 215 85 101 144 156 237 96 128 89 213 258 98 67 110 269 134 167 277 194 205 267 106 280 165 46 239 1 108 123 145 149 148 252 159 35 23 59 264 61 208 196 226 65 152 105 172 212 254 141 73 222 195 39 276 131 116 84 203 28 160 251 24 126 178 184 180 157 198 50 132 66 82 34 245 146 16 247 63 158 244 42 40 211 171 187 57 182 229 45 183 161 119 74 217 22 273 163 103 60 79 32 220 72 55 262 26 185 92 151 263 236 83 78 21 112 278 37 259 124 33 197 115 150 261 143 109 9 71 19 102 153 121 228 142 190 69 271 266 179 51 268 189 191 129 209 256 253 223 17 241 95 219 80 127 257 135 246 81 188 36 176 118 199 170 15 235 243 52 47 233 7 201 120 138 206 186 275 125 75 164 111 25 18 234 58 87 227 8 193 168 3 136 53 155 270 218 77 6 192 31 242 154 133 20 70 114 86 210 177 166 11 64 240 207 14 248 230 139 90 48 274 43 91 5 4 56 41 140 13 97 12 76 49 10 29 94 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.36 10 0.18 11 0.44 12 -0.14 13 0.05 14 0.28 15 0.08 16 -0.04 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 0.36 22 0.43 23 0.05 24 0.18 25 0.78 26 -0.15 27 -0.15 28 0.66 29 0.08 3 -0.23 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.28 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.5 7 -0.36 8 -0.66 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 28 anion 5 2 9 13 16 22 rings 6 12 15 17 18 19 20 rings 6 23 26 27 30 31 32 rings 6 29 33 34 35 36 37 rings 38 0 0 0 0 0 0 0 1 1