45038707 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 8 8 8 8 8 8 7 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 40 2 41 2 42 2 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 26 19 27 20 28 24 29 21 22 8 22 35 9 11 30 10 31 32 12 33 34 14 17 13 16 14 15 18 19 20 36 21 37 23 38 20 24 25 24 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 11 30 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 0.7085 3.4249 4.7161 -5.2522 -4.5537 0.405 0.3007 -0.7263 -0.1501 0.4548 -1.5483 1.2403 0.5746 -0.9077 1.3197 2.6336 -2.7701 -1.5641 2.7065 3.3615 -3.7824 0.7741 -2.9804 -3.9635 1.817 0.5744 3.6425 5.4873 -5.9425 -1.3718 -0.9468 0.6132 -0.3396 1.0857 0.6817 3.1558 -3.0985 -0.9926 -3.2432 1.3493 2.2775 2.5958 0.1328 -0.088 1.551 4.2233 4.2092 2.6896 6.5453 5.3087 5.2484 -6.9564 -5.464 -6.0233 1.9626 2.1451 0.8087 1.7028 -0.2924 -4.5911 -2.2661 -2.1191 -2.2385 -0.9812 -0.8617 -0.1316 0.5578 0.4422 1.318 -0.036 -1.0392 1.5989 1.4052 0.7313 -0.0362 -3.4948 1.8501 1.1964 -3.3619 1.2373 3.5162 -0.1734 1.1503 -3.0016 -2.5891 -3.0283 -0.369 -1.2832 -1.437 -0.5654 -2.0547 2.5015 2.7535 -2.9997 -4.3353 -2.6605 1.9032 0.3766 0.9045 3.9708 3.6067 4.0477 0.0264 -0.1169 -1.1761 1.5618 1.4183 0.0608 -1.4219 -1.1547 0.8916 0.0947 -1.6998 -0.5555 -0.5505 0.4632 1.8923 2.5306 0.1643 1.5667 0.5313 0.3999 -0.3837 1.6756 -0.3714 0.6125 -0.262 0.7663 -0.7767 -0.9685 0.6495 0.0249 -2.0457 -2.6405 -0.8306 0.2024 1.1957 0.3489 2.5622 1.9016 2.9776 3.3763 -0.9954 2.4692 -0.5918 0.8368 1.1997 -2.9654 -2.2355 -1.732 -3.3871 -2.5097 -3.0062 -1.6378 0.1014 -0.7435 0.3926 -0.876 0.5707 1.2042 2.1443 1.1108 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02AF3C7300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.9769 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 18408881841304517974 11370993 70 18201434805260241910 11488393 25 17975680706796947090 12236239 1 18334853922372093513 12422481 6 17978480093539792210 12788726 201 17687174705329670458 13140716 1 17458904972281527232 133893 2 17912671036750905027 13583140 156 17272003466163513728 14955137 171 17895204280810218449 1813 80 17834394519184417955 18681886 176 18339631330691588600 20691752 17 17897167922720252259 20775438 99 16331558288235336935 21033648 144 18114175393184331445 22149856 69 18270420317351397505 22182313 1 17899973838267126077 23366157 5 18265894649264739419 23419403 2 17613771051318875411 23559900 14 18202283606804467280 23598288 3 18046630285176952626 38695281 34 18341609296164554143 4017518 198 17989489615987487990 404807 14 16908646367989284518 474 4 18259982656872524881 5081480 168 17910957937768766117 5265222 85 18271532009052905828 59755656 215 18268993089857915877 6287921 2 18198617731747120559 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.61 8.89 3.95 2 5.7 3.72 -0.16 -6.51 0.5 -2.37 -1.91 -0.56 0.54 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.944 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.7 Conformer RMSD 7 2010.01.29 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 21 8 20 5 15 3 16 18 19 7 2 10 6 4 13 12 11 9 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.03 14 -0.03 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.54 22 0.57 23 -0.15 24 0.09 25 0.06 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.57 6 -0.57 7 -0.73 8 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 12 13 15 16 19 20 rings 7 11 14 17 18 21 23 24 rings 7 8 9 10 11 12 13 14 rings 29 1 1 0 0 0 0 3 1 2