53383496 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 16 8 8 7 7 7 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 27 28 28 28 29 29 30 12 28 13 22 30 8 11 13 10 15 36 10 16 14 17 9 10 31 12 32 33 14 18 34 35 17 19 16 20 21 22 23 37 24 38 25 39 26 40 27 24 41 42 26 43 44 29 45 46 47 48 30 49 50 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 8 4 9 10 31 3 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 1.1028 0.227 1.868 0.5018 -2.6413 -2.449 2.7007 -0.6372 -0.3996 -1.9101 1.2232 0.8566 0.8404 2.2969 -3.7243 -3.5817 2.063 0.8896 3.018 -4.7843 -4.5444 2.5505 1.6148 2.6788 -5.733 -5.6171 3.6141 1.8904 3.5829 2.5027 -0.841 -0.3338 -1.2751 1.7563 0.7435 -2.4236 0.0829 3.8556 -4.872 -4.4631 1.3477 3.2449 -6.5764 -6.3705 4.3264 1.208 2.7998 2.1662 4.2626 2.0747 1.5413 -1.3947 -3.1759 0.8511 1.1227 -0.4661 -0.0187 1.3009 1.0914 0.6228 1.7871 1.815 -0.4996 1.3198 0.3017 -0.682 -0.8795 3.1504 2.2149 0.3343 -1.7017 -2.2778 4.0326 3.5651 -0.6882 -1.6892 -2.8843 -0.0826 -4.2421 -4.3686 2.3646 0.0226 1.4649 1.4994 2.893 1.949 3.6077 1.8598 1.1122 -2.4837 5.0852 4.249 -0.7035 -2.4708 -2.4134 -0.8265 -0.0354 -0.4017 -5.03 -5.1952 4.7125 0.7094 0.1131 0.1448 -0.5694 0.973 -1.3959 0.937 2.445 0.4719 -0.6456 2.9335 0.1401 -1.4115 -0.7526 0.2221 -0.6691 -0.6941 -2.2148 -1.6594 0.312 -0.645 -1.4969 -2.2588 -1.5558 -0.5883 -1.2721 4.6205 -0.874 -0.0318 0.8381 2.678 2.9947 2.3973 2.7766 -1.1106 -0.1373 -2.8111 -2.4094 1.0602 -1.5262 -2.8838 -2.2417 -0.5324 -1.9348 4.2028 4.0156 5.6293 -1.1645 0.5163 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E914800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.9501 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.978 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 18339657688673717085 10764073 3 17692198103209905651 11552529 35 17196855870293916878 11578080 2 17985529066791111200 11582403 64 17316756895805740608 11720765 8 18337097956916458973 11763715 3 17416987048965164514 12156800 1 17104777277462217664 12160290 23 16052969099802923753 12788726 201 17249210198507292998 13009979 54 17843983445788910686 13911987 19 17829922032152674524 14068700 675 18127974101009670870 14674994 50 17550390635364055420 14844126 61 16961554841763476298 15878777 1 13377739442736410608 15968369 26 18122320623079277895 19315092 285 18059293150652139602 19319366 153 18127696139120809207 20505436 4 16978215960117746848 23419403 2 17338675351078579440 23559900 14 18337378384485385039 238 59 18116451399401580780 25222932 49 16698896198301659559 376196 1 17533783972536946413 4280585 95 18117552921206335654 44802255 64 17176057921044610436 46194498 28 18187079581601103319 6669772 16 17486476372966900928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 589.57 8.73 5.03 3.77 17.14 3.43 6.79 6.01 -5.58 -8.13 -2.43 -3.58 -3.75 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1294.169 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.9 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 27 88 91 68 56 67 99 58 66 72 42 95 17 43 98 96 40 37 41 45 39 60 92 90 5 44 100 15 14 10 16 81 21 85 59 53 76 73 46 69 89 74 19 9 26 84 30 77 33 51 79 35 23 57 34 62 55 65 22 70 94 83 31 25 52 11 64 87 49 97 82 8 54 86 78 36 13 29 50 32 80 4 93 7 3 24 20 71 38 48 63 18 6 12 2 75 28 47 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.46 10 0.01 11 0.12 12 0.23 13 0.63 14 0.18 15 -0.15 16 0.23 17 0.53 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.23 29 -0.15 3 -0.28 30 -0.01 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 0.03 50 0.15 6 -0.57 7 -0.63 8 0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 5 donor 1 7 acceptor 3 5 6 10 cation 5 3 22 27 29 30 rings 5 5 6 10 15 16 rings 6 11 14 18 19 23 24 rings 6 15 16 20 21 25 26 rings 6 4 7 11 13 14 17 rings 30 1 0 1 0 0 0 0 1 1