16800645 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 7 7 7 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 2 2 2 3 3 4 4 5 5 6 6 7 7 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 9 7 9 26 5 8 10 20 6 9 10 11 8 12 13 14 16 27 15 28 17 29 18 30 17 32 18 31 33 34 20 21 22 35 23 36 24 37 25 38 25 39 40 2 1 1 1 2 1 1 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 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 1.7478 2.5223 1.4109 -1.3807 1.3561 0.7336 2.5931 2.0238 1.9003 -0.5941 1.4994 3.2125 2.0815 -1.1556 3.2638 0.9377 2.6984 -0.3897 -2.9135 -2.0448 -3.6077 -3.0419 -4.4302 -3.8645 -4.5586 2.9188 2.5372 3.6528 1.647 -2.1888 1.5344 3.7431 2.7384 -0.8267 -1.9834 -3.5171 -2.5122 -4.9707 -3.9644 -5.199 -1.3669 0.6625 0.0113 -1.1291 -0.8588 -2.1751 1.5867 1.2527 -0.5578 -2.2746 -3.3285 2.8223 2.1821 -3.5275 3.7399 -4.5814 3.4208 -4.6808 0.462 -0.7267 0.8508 1.1996 1.9768 2.3257 2.7142 0.9149 -3.2673 3.079 1.9462 -3.6165 -5.4793 4.7037 4.1359 -5.6562 -1.2658 0.286 0.9205 2.2796 2.9005 3.5911 2.3794 1.6157 -0.8741 -0.774 0.0879 -0.181 0.5704 -0.6582 1.4754 -0.5974 -0.011 0.7683 -1.7016 -0.844 -0.2793 -0.2574 -1.5132 -0.6738 0.2316 0.2648 1.3775 -0.9454 1.3463 -0.9765 0.1694 2.5161 0.3066 1.7279 -2.6701 -1.1698 -0.1266 -0.1346 -2.3297 -0.8661 1.2293 2.3016 -1.8523 2.2384 -1.8926 0.1451 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01005B8500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.9278 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18191871347638254451 10165383 225 17910433693870796129 10688039 33 17256535119281166023 10937287 8 18339930414918239277 11640471 11 18190732218677667144 11763715 3 16687616415971286234 11833330 49 17187851359445415014 12107183 9 18337376241507948200 12156800 1 14819883684241501123 12173636 292 18196654214259094191 12403259 327 17096925759638810395 12788726 201 17760922239933030746 13009979 54 17396945400301469722 13134695 92 17762898767050882063 138480 1 17907019478301537189 13965767 371 18334283254235931328 14363568 33 18193290589088346932 14713325 29 17692831680085563708 14955137 171 18264781960714151186 151778 21 18339095799809391121 15420108 30 18264745767114133056 1601671 61 18265051328219966594 16988056 13 17832982754844450693 18785283 64 18266190435145924387 19311894 1 18267309922651380628 20567600 299 17979910519486663133 20739085 24 18122620561719142858 21133410 32 14331705946180090404 21860390 5 18047183060394703101 23558518 356 18119523482524928818 23559900 14 18120384155616502169 3380486 145 17473790984619948695 350125 39 18412552028324985151 3610482 184 16957068185808976788 474 4 18198331871845872217 50150288 127 13780395474405555237 57527358 35 15622512677146086394 59025328 239 17045936904391302687 7808743 9 18051702332110576856 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.68 7.05 6.53 1.57 7.65 5.8 0.46 -10.17 1.23 -2.94 -2.01 -0.47 -0.55 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1098.653 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 22 27 8 20 25 26 23 16 11 15 17 12 7 5 24 21 2 19 14 6 4 9 10 18 13 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.55 20 0.3 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.06 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 5 0.36 6 0.09 7 0.12 8 0.18 9 0.63 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 6 19 21 22 23 24 25 rings 6 2 3 5 7 8 9 rings 6 6 10 11 14 16 18 rings 6 7 8 12 13 15 17 rings 25 0 0 0 0 0 0 0 1 2