53311949 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 49 2 50 2 51 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 0.7083 3.4249 4.7161 -5.2522 -4.5536 0.4054 0.3008 -0.7263 -0.1501 0.4548 -1.5484 1.2402 0.5745 -0.9078 1.3196 2.6336 -2.7701 -1.5642 2.7063 3.3614 -3.7824 0.7743 -2.9806 -3.9636 1.8172 0.5744 3.6429 5.487 -5.9425 -1.3717 -0.9468 0.6132 -0.3396 1.0858 0.6817 3.1557 -3.0985 -0.9928 -3.2434 1.3495 2.2777 2.5961 1.5512 -0.0879 0.1329 2.6901 4.2097 4.2237 6.5451 5.3084 5.248 -6.9564 -5.464 -6.0233 1.9625 2.145 0.8086 1.7026 -0.2924 -4.591 -2.266 -2.1191 -2.2386 -0.9812 -0.8617 -0.1316 0.5579 0.4422 1.3182 -0.0359 -1.0392 1.5989 1.4054 0.7315 -0.0363 -3.4947 1.85 1.1963 -3.3616 1.2372 3.5161 -0.1735 1.1501 -3.0017 -2.5892 -3.0283 -0.3691 -1.2832 -1.4369 -0.5653 -2.0547 2.5015 2.7534 -2.9993 -4.335 -2.6603 0.9044 0.3764 1.9031 4.0479 3.6066 3.9704 0.0261 -0.1171 -1.1762 1.5615 1.418 0.0606 -1.4218 -1.1547 0.8916 0.0947 -1.6998 -0.5554 -0.5506 0.4631 1.8922 2.5306 0.1643 1.5667 0.5314 0.3999 -0.3836 1.6758 -0.3715 0.6126 -0.2619 0.7664 -0.7768 -0.9685 0.6495 0.0249 -2.0456 -2.6406 -0.8308 0.2024 1.1956 0.3487 2.5621 1.9015 2.9777 3.3763 -0.9955 2.4694 -0.5919 0.8369 1.1998 -2.9653 -2.2357 -1.7318 -3.0061 -2.5097 -3.3871 -0.7437 0.1012 -1.6381 0.3925 -0.8761 0.5707 1.2042 2.1443 1.1107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D79CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.9818 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 18408880741792890198 11370993 70 18201434805254967158 11488393 25 17975680706796947090 12236239 1 18334853922372093513 12422481 6 17978480093539792218 12788726 201 17687174701003061178 13140716 1 17458904972281527232 133893 2 17912671036750905027 13583140 156 17200227347097047656 14955137 171 17895204280810218449 1813 80 17834394519184417955 18681886 176 18339631330691588600 20691752 17 17897167922720252259 20775438 99 16331558288235336935 21033648 144 18114175393184331445 22149856 69 18270420317351417001 22182313 1 17972031432305073485 23366157 5 18265894649264739419 23419403 2 17613771051324163155 23559900 14 18202283606804467288 23598288 3 18046630285176952626 38695281 34 18341609296164554143 4017518 198 17989489615987487990 404807 14 16908647467495637542 474 4 18259982656877806129 5081480 168 17910957937768772613 5265222 85 18271532009052905828 59755656 215 18268711614870642765 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 1188.991 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.7 Conformer RMSD 7 2011.06.29 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