53301240 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 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 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 2 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 15 15 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 25 27 27 27 28 28 28 29 29 29 30 30 30 14 27 14 16 22 29 26 30 26 9 16 18 9 10 12 14 11 31 13 32 33 13 17 15 20 19 16 21 23 34 26 35 36 22 37 24 38 25 39 23 40 25 41 42 28 43 44 45 46 47 48 49 50 51 52 53 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 12 10 14 2 1 9 7 8 11 31 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 1.323 2.1342 1.4679 -5.5052 3.3364 3.6769 0.8755 0.0892 0.0936 -1.1962 -1.3832 0.0722 -2.1115 1.3051 0.4343 0.9553 -2.0328 1.5448 -3.4905 -0.2768 0.3872 -4.149 -3.4253 -0.3201 0.0017 2.9657 2.4318 2.3071 -6.1841 4.6728 0.4774 -1.0438 -1.6446 -1.4834 0.9772 1.5857 -3.9857 -0.515 0.6598 -3.9479 -0.6013 -0.0295 2.428 3.3667 1.3673 2.2917 3.1397 -7.2535 -6.053 -5.8956 4.7951 5.3935 4.845 1.6151 -0.5374 -1.9111 1.1645 0.6379 1.9727 0.0287 -0.1119 0.6634 0.4203 0.7877 -1.6191 0.6646 0.2655 -2.1853 -1.3519 1.0421 0.909 0.7942 -2.4887 -3.5775 1.0387 1.1605 -3.8711 -4.4145 1.2396 2.1134 3.6168 1.0304 0.9035 1.6838 1.3691 -0.2855 1.1529 1.8395 0.4124 0.6959 -2.0995 -4.032 1.3566 -4.5205 -5.4899 1.6576 1.8609 3.8856 4.0852 4.032 1.1553 0.0291 1.8199 1.97 0.5716 0.3409 -1.9939 -2.2068 2.53 0.6572 0.8039 2.6468 1.4083 -0.9958 0.356 -1.706 0.6444 -0.7822 -0.5445 -1.8007 0.4501 1.5619 1.8419 2.3601 -0.5647 -1.8333 0.6329 0.6403 1.8354 -1.6482 -0.4114 1.9675 -2.7492 -2.8746 -0.5902 0.3648 0.2244 -2.2325 -2.4094 2.7704 2.4591 3.3352 -1.5232 -2.82 1.5821 2.7685 -2.472 -0.2637 -3.7456 -2.2383 -3.368 -1.8849 -3.4492 -0.3912 -1.0145 -1.2924 0.1541 1.1181 -0.5566 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D4FF800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.8135 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17916857040895143794 11421498 54 17840902623077340009 11578080 2 16695025972710642072 11582403 64 17533804829029705517 12156800 1 17910118237017887231 12160290 23 17911815874592488775 12788726 201 17615420584921826431 13009979 54 16905558926163170535 14251757 17 15769233660107986536 14955137 171 17530965765901050980 16945 1 17760130299666578471 17980427 23 17749375014563067625 20567600 347 18131354085562661483 20691752 17 17774181031598591057 21033648 29 18339624682119572576 21304303 282 17684087263645676397 21421861 104 17702382837238454603 23419403 2 17757250605603880815 23558518 356 17479702328429371721 23559900 14 18118416046966815167 25222932 49 17416658381536450863 27425 322 18058431265899779945 35225 105 17977966878911642579 394222 165 17968666028896331869 404807 78 18265043825624919543 4340502 62 18343862226050075137 469060 322 17027080567415966930 497634 4 17470963385123173856 57527306 92 17676209057223344548 59755656 520 18199163227048293160 6669772 16 17989481923014783570 9999458 23 18130496432022410186 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 577.19 7.17 4.13 3.06 9.41 5.08 -0.21 -7.26 1.62 -1.92 -2.09 -2.8 -1.67 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1264.954 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.4 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 7 27 11 6 13 17 8 23 19 25 4 24 26 2 20 21 12 15 14 22 10 18 3 9 5 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.43 10 0.14 11 -0.14 12 -0.14 13 -0.14 14 0.66 15 0.09 16 0.54 17 -0.15 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.66 27 0.28 29 0.28 3 -0.57 30 0.28 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.43 6 -0.57 7 -0.66 8 0.2 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 8 9 10 11 13 rings 6 11 13 17 19 22 23 rings 6 12 15 20 21 24 25 rings 6 7 8 9 12 15 16 rings 30 2 2 0 0 0 0 0 1 1