102175 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 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 20 20 20 11 13 10 27 12 28 14 30 11 15 16 16 17 15 19 18 19 18 20 32 11 12 21 22 13 23 14 24 25 26 17 29 18 31 33 34 35 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 10 2 11 12 21 1 1 11 1 5 10 22 1 1 12 3 10 13 23 1 1 13 1 12 14 24 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 2.2922 1.6019 3.809 3.9731 0.0821 -1.4268 -1.397 -3.7372 -4.4059 2.0544 1.3868 3.5173 3.5991 3.9307 -1.14 -0.1441 -2.0608 -3.4039 -2.7279 -5.8028 1.8748 1.2382 4.1998 4.308 4.9065 3.1755 1.8128 4.7392 0.6568 3.1021 -3.031 -4.1142 -6.1266 -6.0324 -6.3877 -0.5587 2.2363 2.0219 -2.7299 -0.2026 -1.7718 1.6799 1.0507 -1.1632 0.94 0.4136 0.9056 -0.3708 -1.6012 0.4027 -1.5083 -0.5863 -0.2241 1.9107 -0.8447 0.2751 1.1991 0.9418 -0.2818 -1.4983 -1.7945 2.8289 1.944 -2.2199 -2.8081 2.9223 -2.106 -0.5124 -0.0624 -1.7312 -0.9478 1.2045 -0.3664 -0.3796 -0.1611 0.3281 -0.5741 -0.2855 0.3301 0.8705 -0.3908 0.4743 -0.357 0.4758 -0.2542 0.1907 0.053 0.03 -0.5639 0.3233 1.7233 -1.1419 1.3281 -1.188 0.9594 1.2439 0.463 -0.6392 0.3384 -0.8052 -0.8119 0.5617 -0.6683 1.0539 0.5869 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00018F1F00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.8601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.743 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411132554444342164 1100329 8 16466706361742871200 12032990 46 18408044009333769023 12236239 1 16805317816420166820 12403259 226 18410568453381572349 12403259 415 18408036299788689389 12507560 40 18410568483683551268 12592029 89 17775008959812631319 12916754 54 18410295770271235001 13134695 92 17631433593670816752 13533116 47 18342458149174352275 13862211 1 18335137635728378547 14866123 147 16902718849016136858 15196674 1 18408885122786301373 15219456 202 18342172271681803956 17804303 29 18336830792686115694 18186145 218 18272093755576681580 19049666 15 18412259523966586896 19141452 34 18201159966324839647 19591789 44 18408883997420785643 200 152 17774995774483967637 20510252 161 18410856564378329985 20645477 70 18342742901443185982 21267235 1 18408611339922171858 21279426 13 18336541604517769365 23402539 116 18338509837795549463 23559900 14 18409445869431926044 3004659 81 17970637286411915198 3286 77 18413670192789362773 350125 39 18336549313503984981 3545911 37 18409450327771678396 4214541 1 18336264548366054308 43471831 8 18040710330000280219 474 4 16227467376552477348 5104073 3 18410292484642509289 5374978 207 18334292101809947848 59755656 215 18115305575664119767 69090 78 18201154446801162895 7364860 26 18411418428063279598 77779 3 18408886221955005309 9709674 26 18408325497037704122 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 363.21 9.68 2.29 0.82 5.51 0.04 0.07 2.55 0.48 -1.41 0.05 -0.32 -0.17 0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 783.75 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 22 33 9 5 35 10 13 23 2 8 7 29 21 27 34 18 30 1 19 31 32 17 28 16 26 25 20 15 4 24 12 11 6 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.56 10 0.28 11 0.54 12 0.28 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.68 20 0.37 27 0.4 28 0.4 29 0.15 3 -0.68 30 0.4 31 0.15 32 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.62 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 9 cation 1 9 donor 3 5 6 16 cation 3 5 7 15 cation 3 7 8 19 cation 5 1 10 11 12 13 rings 5 5 6 15 16 17 rings 6 7 8 15 17 18 19 rings 20 4 4 0 0 0 0 0 1 3