44129648 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 55 56 57 58 9 8 8 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 25 25 26 27 27 28 28 29 29 30 26 24 25 31 6 9 11 31 57 58 7 10 32 8 33 34 9 35 36 37 38 12 13 14 39 40 15 41 16 42 18 19 17 20 17 21 43 22 44 23 45 46 47 48 49 50 51 24 52 24 53 26 27 28 29 54 30 55 30 56 31 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 6 4 7 10 32 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 55 56 57 58 -3.9126 -1.7529 -6.322 3.9724 -5.0986 4.1551 5.1158 5.4652 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-0.8584 0.7377 -0.3998 0.3984 0.8762 -0.8204 0.0874 0.7935 2.824 2.3419 2.8574 1.3642 -0.301 1.2911 -2.4612 1.6099 -1.4992 -1.9419 2.1128 -4.09 -3.6703 -4.0469 1.6839 0.6944 1.9029 -2.5929 1.4723 -1.4993 1.3581 -0.7069 -0.0571 0.8235 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A15D7000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.5171 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18130799924114842958 10675989 125 15460989303767637727 11112241 14 17058900347993115152 11488393 25 17343795789851879222 11578080 2 16737471146027054502 11828532 37 17388264696087563811 12156800 1 16233123354005792278 12166972 35 16805326612640114471 12422481 6 18201429256062320590 131258 38 17677884811707321858 13140716 1 18410573950961089573 13402501 40 18409729577596555979 14178342 30 18337675204858297061 17349148 13 16661217935897748538 1813 80 17676210173445460237 19301679 30 18263099846148071913 1979834 28 17917724508240553063 20691752 17 17676780820327941485 20764821 26 17898592001174920171 20775438 99 13842540936669283121 21197605 99 18125725840248985419 21304304 249 18261108612313567147 21585482 310 17677341648984556075 21792934 111 18408329883232717083 23559900 14 17981906150170134999 3052486 1 18260266330582359954 338550 245 18262805180614728981 3680242 22 18188216497782685203 392239 28 18334858359389853931 463206 1 18197219363805664939 581034 39 17131546258140696199 6287921 2 17703802383326316295 6823239 73 18057344819530188183 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.99 11.57 3.67 2.1 7.53 0.37 1.41 -3.3 -8.17 1.28 0.27 -1.49 -0.97 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1325.993 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 118 47 82 86 95 28 36 74 51 10 76 19 60 40 98 122 101 131 84 18 105 129 117 110 91 66 127 22 88 48 11 79 92 32 58 78 124 63 113 2 109 93 49 123 14 55 85 12 116 61 121 24 72 54 119 65 31 71 120 57 16 23 3 52 38 21 97 104 34 4 9 108 111 26 67 43 107 80 6 37 29 87 45 69 17 13 96 30 114 115 15 42 27 83 102 39 77 125 59 106 7 25 33 62 90 44 46 128 64 20 99 103 81 5 126 94 56 112 53 35 75 132 8 100 41 50 68 73 70 130 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.19 10 -0.14 11 0.41 12 -0.15 13 -0.15 14 -0.14 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 0.14 21 0.14 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 0.54 4 -0.81 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.8 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.37 58 0.37 6 0.41 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 4 6 7 8 9 rings 6 10 12 13 15 16 17 rings 6 14 18 19 22 23 24 rings 6 25 26 27 28 29 30 rings 31 1 1 0 0 0 0 0 1 2