51939150 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 8 8 8 8 7 7 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 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 20 21 22 22 22 14 16 10 6 6 7 10 11 15 8 9 23 12 13 24 25 26 14 27 28 29 15 30 17 31 18 19 20 21 19 32 21 33 36 22 34 35 37 38 39 40 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 5 9 8 23 2 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 -2.3515 -1.7974 4.2333 2.7331 -0.6824 3.3424 0.6486 1.7038 0.8883 -1.6848 -0.9134 2.0266 2.3677 -2.7075 3.0136 -3.4547 3.3544 -4.026 3.6776 -3.3023 -4.5113 -2.5585 0.6793 0.843 1.8676 0.1321 -0.4554 -1.9851 -0.5138 1.4938 2.1406 3.8686 -4.5734 -4.2891 -2.762 4.451 -5.5074 -1.5484 -2.4761 -3.0891 0.532 -1.9709 2.6982 2.1111 -1.7477 1.9163 -2.1717 -1.2274 -3.6202 -1.4568 -1.6429 -0.1071 -1.4644 -0.4635 0.7761 1.3056 -0.5811 -0.3339 0.5391 2.4599 0.8148 3.6344 -2.1912 -3.7917 -3.9728 -4.2768 -0.7231 -1.6104 -2.501 0.0593 -2.3112 -0.7633 -0.9839 2.8071 2.1543 1.2058 1.2312 3.3391 4.467 3.9879 -0.3558 1.975 0.5536 2.0449 -0.0755 0.9654 0.3253 -0.1424 -0.1257 0.8627 -1.513 0.6234 -1.3461 0.4979 0.1856 -0.5325 -1.7841 0.8683 -1.0181 -1.4294 0.199 -0.7785 1.4233 -1.2036 0.2197 0.322 -1.8882 -1.7306 -2.0541 1.5569 -1.9842 -2.7233 1.536 -1.7577 -2.3333 -1.3909 0.2461 -0.4752 -1.4839 0.1119 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0318874E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.5297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18265923343608609934 10366900 7 18335712611099280567 10498660 4 18408039611276877501 10670039 82 18041014924627228924 10764073 3 17253106906903646226 11221954 11 18264767662678105157 11595378 159 16805328769056289573 11615756 256 18044946658133875701 12100795 323 17837199738187336792 12596602 18 15864652663732031141 12788726 201 16156276193197536571 13134695 92 17763447427289718694 13402501 40 18412262877972613408 14466204 15 17829598470896483210 18186145 218 18059576849736087691 221357 26 18200040521009700213 22749437 52 18116146667330209317 23227448 37 18199748227168626367 23503958 25 18335430040684376261 23536364 44 17694810444554478342 23557571 272 17823442481861004155 23559900 14 17968670302273130111 238 59 18129653080776073717 3187 122 17901663001464563891 341906 21 17675924287700301461 3524813 1 18412547599986479364 463206 1 12319462030510843389 633830 44 17918002641795828785 6442390 28 18338244871987913211 7808743 9 18117853315740481444 81228 2 17619359044411004522 84936 182 18046347422867542419 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 419.31 8.37 3.8 1.58 2.36 1.05 -0.08 5.95 0.4 -0.42 -0.21 -0.61 0.21 2.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 887.288 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.6 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 98 188 206 155 67 72 220 195 205 182 116 39 117 199 120 60 187 13 217 213 124 136 154 119 38 122 92 31 71 191 80 159 50 25 129 223 54 89 93 131 44 88 196 194 158 14 109 151 219 170 172 94 91 140 190 79 68 208 146 18 171 137 185 142 148 204 147 100 128 47 183 62 81 66 76 26 114 156 209 59 197 150 123 165 5 77 174 118 149 168 20 65 161 214 85 157 178 126 176 203 184 139 132 107 163 49 115 86 41 153 144 75 83 145 96 16 227 133 63 226 143 211 35 177 61 222 46 28 95 181 58 7 29 87 218 166 180 200 69 127 106 57 84 112 104 216 173 53 103 70 108 169 160 42 113 164 125 27 101 48 224 15 202 56 102 198 212 37 12 110 210 193 11 23 221 78 135 52 6 22 90 225 74 82 40 97 167 33 45 51 179 175 130 189 34 55 10 17 152 30 24 186 192 8 99 19 32 43 162 2 73 105 215 201 4 134 121 21 111 9 64 36 207 3 138 141 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.28 10 0.71 11 0.3 12 -0.15 13 -0.15 14 0.05 15 0.13 16 -0.04 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 -0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 4 -0.52 5 -0.66 6 0.91 7 0.44 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 3 anion 1 4 acceptor 5 1 14 16 18 21 rings 6 8 12 13 15 17 19 rings 22 1 1 0 0 0 0 0 1 3