54755855 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 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 5 -1 8 1 1 1 2 2 3 4 5 6 7 7 7 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 20 20 22 23 23 24 24 24 25 25 26 27 28 28 28 29 29 29 11 13 15 17 21 30 8 8 14 21 39 22 30 54 55 11 12 31 32 33 34 24 35 36 14 18 20 28 29 37 19 21 25 19 22 23 38 40 26 41 27 26 30 42 43 44 27 45 46 47 48 49 50 51 52 53 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 2.1123 -3.8861 0.353 7.0197 -6.1088 -6.365 0.7775 -5.6393 7.1042 1.0777 2.3542 1.2707 2.823 2.172 -3.4045 -1.4901 -3.3928 4.2163 -2.0194 2.9143 -0.0266 -4.237 4.9586 0.0061 -2.3342 4.3076 -3.7076 -4.5698 -2.6973 6.4112 0.2704 0.7564 3.1578 2.6643 2.0891 1.5533 -2.6864 4.7148 0.3275 -1.3909 2.4892 -0.8265 0.166 -0.2835 -1.9418 4.8201 -4.3533 -5.0439 -4.242 -5.3423 -1.8578 -2.3159 -3.3775 6.6913 8.1192 1.5152 0.5536 -3.1548 0.3516 -0.2492 -1.6195 -0.9037 -1.0342 -1.8991 3.4059 2.5899 4.5912 0.3619 -0.8439 1.8629 -1.7556 -0.4705 0.4055 -0.714 -2.0059 -2.0159 -1.2685 -0.7566 5.4281 -2.5536 -1.9624 -2.3099 2.7398 2.4234 -0.7116 2.758 3.7549 3.2146 2.2174 5.2249 4.2328 1.8468 1.3479 -0.0024 -0.1126 -2.9786 4.8316 6.27 5.8304 -3.3668 -2.9014 -2.9393 2.332 3.7615 2.7743 1.7864 3.4316 2.4623 -2.804 -1.8926 -0.5584 -1.2483 0.4948 -0.4551 1.1569 -0.5389 -0.0336 0.2994 -0.0241 0.4845 0.339 1.4261 -0.3479 -0.0872 -0.9539 0.2566 -0.4954 -0.3985 -0.5055 0.1229 0.2444 0.2768 -0.1886 1.535 1.0288 0.0721 1.039 -0.5215 -2.1785 -0.2409 0.849 -0.5051 -0.0674 1.3241 1.0649 2.4228 -0.1224 -0.6119 -0.1664 -1.1543 0.324 1.9215 2.2157 0.559 1.6336 0.2435 1.6467 0.3771 -0.3066 -1.2976 -2.4739 -1.9897 -3.0366 0.1607 -0.0487 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.05 0343820F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.3058 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.055 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11456790 92 18334864900735205489 11646440 116 18412266134116369530 12107698 1 18272649069500127125 12166972 35 18260552238202801108 12403259 226 18263926707728003527 12516196 113 18341894108768554102 12596602 18 14779837112747116767 12645989 146 18340768233882955822 12788726 201 18125430922356610096 13402501 40 18335137596345146733 14466204 15 18334007264296214466 14931854 50 18194106431111851701 15183329 4 18040432162369985098 15351339 4 18042395855392353074 18681886 176 18271522091430730754 21033648 29 18058994147507823018 21133410 127 17608359465952726261 21133410 62 17830734249951669577 21236236 1 18261392217704612167 21279426 13 18190741930116019798 21792961 116 18334581214230800806 221357 26 18408882949279694159 23559900 14 18042686285412402239 350125 39 18333735736147016295 508706 21 18188196663597175941 5104073 3 17749951038128309258 5171179 24 18269543000522903821 7226269 152 18339075978751350892 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 567.23 14.88 5.38 1.2 7.81 8.79 -0.14 -7.38 -1.88 -0.71 2.81 -1.16 1.05 1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.943 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.9 Conformer RMSD 7 2012.01.05 1 Diverse Conformer ID List 6 2012.01.05 1 16 29 18 5 13 36 33 25 31 40 15 37 28 4 32 23 26 34 11 17 8 6 22 21 39 30 7 35 19 24 12 3 38 20 2 10 9 27 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 11 0.28 13 0.08 14 0.12 15 0.28 16 0.09 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.54 22 0.13 23 0.09 25 -0.15 26 -0.15 27 -0.15 3 -0.57 30 0.54 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 5 -0.52 54 0.37 55 0.37 6 -0.52 7 -0.55 8 0.91 9 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 9 donor 3 15 28 29 hydrophobe 6 13 14 18 20 23 26 rings 6 16 17 19 22 25 27 rings 30 0 0 0 0 0 0 0 1 7