68024119 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 16 8 7 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 10 10 10 11 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 14 22 17 23 8 12 28 9 13 29 9 12 11 12 9 11 15 10 24 25 14 26 27 16 17 30 31 20 18 32 19 33 34 35 19 36 37 21 38 22 39 40 41 42 43 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 5.6767 -4.7495 1.769 -2.7029 -0.4616 0.3019 -1.9904 2.1016 -1.6849 3.5582 -0.9319 0.4699 -2.4685 4.5403 -3.2763 -1.1991 -3.7429 -3.5151 -2.4752 4.6724 5.7206 6.3495 -5.9618 1.9238 1.4635 3.7663 3.7042 2.4671 -3.6443 -2.1447 -1.6824 -4.1128 -0.4023 -3.5459 -4.0902 -4.5061 -2.6529 4.0517 5.9993 7.1719 -6.6958 -5.8073 -6.3514 0.1447 -2.817 -0.0277 -0.9562 -0.4949 1.7779 1.3501 -1.4171 -0.0075 -1.6179 2.2308 0.4399 -2.3632 -1.0027 1.8349 3.5974 -3.1073 3.2055 4.0874 -1.2342 -0.4596 0.3345 -3.4976 -1.8793 -1.9344 -2.6936 -1.2145 0.6802 -0.6678 -2.6687 -2.6336 1.1827 4.3087 -4.1855 -2.8037 3.5845 5.1588 -1.9265 -0.484 1.017 -3.2395 -4.5808 -3.1852 0.8379 0.303 0.7761 -0.317 0.2323 0.4744 -0.0859 0.8192 -0.0481 1.2353 0.1907 0.4798 -0.2975 0.2685 -0.3814 0.1622 -0.6586 -0.4029 -0.1307 -1.0831 -1.6587 -0.7253 0.0098 -0.1595 1.5462 1.2963 2.2456 0.9732 -0.0735 0.7046 -1.0117 -0.6124 0.3715 -0.668 -1.6538 -0.6335 -0.1461 -1.6376 -2.7041 -0.8865 0.7779 0.0246 -0.9639 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040DF73700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.0811 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266173010606347427 10498660 4 18270118999198705456 10595046 47 18334296466483482318 11056379 131 18411142411346846270 11069576 57 16474562995210647695 11265709 11 18338515360817640683 12390115 104 17842281354671710737 12553582 1 18267288997322839739 12616971 3 17531806828077155130 12788726 201 18261386763007014963 13540713 5 17969212353258541962 13631057 29 18409165532711343010 13690498 29 18342178886195340206 13757389 114 18266188222942978861 13785724 45 18195815287552310647 14251757 5 18342175501528923992 14790565 3 17836365943274908168 15042514 8 18411135819172985369 15463212 79 18041840584660569216 15842332 3 17823684271023375970 16087824 20 18337668621855015805 19427546 20 18334857199310554685 20101258 96 18337397135911620961 21049683 271 17898574434684566527 21120745 212 18409175428210751285 22393880 68 18341054009086845222 22849339 104 18341899528326133847 22849341 161 18266752457787576987 23227448 37 18338515240616728276 23557571 272 18343867701801061668 23559900 14 17768242419711712406 255183 451 17981884452523610015 34797466 226 17917990543353614524 46194498 28 17988932214983417684 474 4 17314526850697397608 58260988 393 18410007771867163726 5912855 24 18334858260178377427 59554788 170 18269832189134095762 6898599 12 18262236608017017445 7237137 82 18260263045032456255 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.39 13.78 4.89 1.04 15.76 1.48 -0.14 -8.91 -2.91 -11.7 -0.24 1.56 -0.25 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.178 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 86 69 11 60 57 13 53 79 9 22 65 14 37 40 43 38 25 32 45 81 71 30 64 10 70 52 54 80 50 55 48 72 39 78 77 15 66 12 61 33 28 68 44 84 5 85 58 59 74 8 41 83 31 82 24 17 73 35 6 36 34 47 63 51 19 18 21 75 4 46 62 26 23 16 76 27 2 20 3 42 49 67 56 7 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 0.18 11 0.31 12 0.72 13 0.37 14 -0.14 15 -0.15 16 -0.15 17 0.28 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.11 23 0.28 28 0.4 29 0.4 3 -0.87 32 0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 5 -0.62 6 -0.62 8 0.37 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 donor 1 4 donor 4 3 5 6 12 cation 5 1 14 20 21 22 rings 6 5 6 7 9 11 12 rings 6 7 11 15 16 18 19 rings 23 0 0 0 0 0 0 0 1 9