6167 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 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 0.7092 3.4256 4.7162 -5.2518 -4.5548 0.4033 0.3003 -0.7267 -0.1505 0.4547 -1.5486 1.2402 0.5748 -0.9076 1.32 2.6336 -2.7705 -1.5636 2.7067 3.3615 -3.7829 0.773 -2.9799 -3.9633 1.8158 0.5755 3.6437 5.4875 -5.9413 -1.3723 0.6126 -0.9473 -0.3396 1.0856 0.6816 3.1556 -3.099 -0.9919 -3.2423 2.5936 1.3474 2.2779 -0.0865 1.5524 0.1339 4.2248 2.691 4.2102 6.5455 5.2485 5.3094 -6.0221 -5.4622 -6.9552 1.9623 2.1447 0.808 1.7036 -0.2932 -4.5911 -2.2662 -2.119 -2.2386 -0.9813 -0.8614 -0.1318 0.5577 0.4424 1.318 -0.0363 -1.039 1.5994 1.4051 0.731 -0.0364 -3.4949 1.8511 1.1971 -3.3625 1.2372 3.5157 -0.1739 1.1523 -3.0014 -3.0285 -2.5888 -0.3689 -1.2833 -1.4372 -0.5659 -2.0546 2.5019 2.7551 -2.6592 -3.0029 -4.3355 0.3762 0.9049 1.9032 3.9699 4.0477 3.6061 0.0258 -1.1767 -0.1173 0.0627 1.4213 1.5637 -1.4223 -1.1546 0.8921 0.0945 -1.6982 -0.5559 -0.5503 0.4633 1.8926 2.5306 0.1646 1.5666 0.5311 0.3994 -0.3839 1.6756 -0.3706 0.6113 -0.2621 0.7664 -0.776 -0.9686 0.648 0.0243 -2.046 -2.6411 -0.8306 0.2032 1.1965 0.3491 1.9019 2.5625 2.9776 3.3763 -0.9951 2.4692 -0.5905 0.8352 1.1975 -1.7337 -2.9663 -2.234 -2.5105 -3.0067 -3.3875 -1.6377 -0.7439 0.1016 0.3938 0.5712 -0.8754 1.1129 2.1445 1.2054 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000181700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.9986 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 18408881841304517966 11370993 70 18201434805260241910 11488393 25 17975680706796947090 12236239 1 18334853922372093513 12422481 6 17978480093545066978 12788726 201 17687174705319114466 13140716 1 17458904972281527232 133893 2 17912671036750905027 13583140 156 17272003466147682968 14955137 171 17895204280810224945 1813 80 17834394519189692707 18681886 176 18339631330691588600 20691752 17 17897167922720252259 20775438 99 16331558288235343431 21033648 144 18114175393184331445 22149856 69 18270420317351410505 22182313 1 17899973838267126077 23366157 5 18265894649264739419 23419403 2 17613771051329424923 23559900 14 18202283606804460784 23598288 3 18046630285176952626 38695281 34 18341609296164554143 4017518 198 17989208136710541774 404807 14 16908646367984009766 474 4 18259982656877806129 5081480 168 17910957937768772605 5265222 85 18271532009052905828 59755656 215 18268993089852634653 6287921 2 18198617731747120559 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.61 8.89 3.95 2 5.69 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 1188.993 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 20 21 9 10 19 2 14 13 4 8 3 6 18 15 5 7 17 11 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 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 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 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 0 1 2