9576412 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 8 8 8 8 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 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 1 2 2 3 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 16 17 17 17 18 18 19 19 20 21 22 22 23 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 8 12 15 26 7 22 12 6 15 25 16 24 9 10 11 32 33 34 35 36 37 38 39 40 13 18 19 15 16 24 23 20 21 22 20 41 21 42 43 44 45 46 47 48 49 50 51 52 53 27 28 29 54 30 55 31 56 31 57 58 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 -1 3 24 50 14 2 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 -6.1939 4.8644 0.3821 -6.5499 6.0612 5.9058 1.6684 -7.5019 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-0.9519 1.7256 -0.1624 1.1764 -2.5668 -2.692 -3.0108 -0.1292 -0.3072 1.0445 -0.9185 -0.8152 0.6014 -1.5045 2.547 -1.4731 2.5782 -0.0734 1.5886 0.6547 1.4478 -0.2239 -0.5704 -0.0601 -1.6984 -1.4305 1.3778 -1.9936 2.7673 -0.5899 1.7911 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00921FDC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.003 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 16732988661023348259 11007060 377 18262800787454730979 11386260 185 18343587339295084868 11456790 92 18113898213395995554 11991303 11 17917986214074385351 12664476 115 17967810543976935733 12925494 130 18337110184508950299 13165054 189 8790585011406261598 13878862 14 18410282627755855052 14117953 113 18272097063625199006 14556957 393 17275113816938775289 15064981 194 18269010824294936611 15183329 4 18060421292204901995 15320295 198 18259991478745997861 15439362 3 18124316262891124224 18335252 114 18412825755391385342 19053607 189 18049155876498222264 20511986 3 17845649382261991718 21033648 29 17822288032757769030 21133410 127 17613157781592671220 21133410 230 18340193109295019744 21344244 78 18191854636405763962 22122407 14 18340502096581813355 23559900 14 18412265073434046946 23569914 2 17682634659127031597 249057 3 18272092703885064550 2838139 119 18411700946880736037 4066623 53 18201716232423373856 44317340 157 18341897441251855795 44555599 121 18271534104791439169 58902169 19 18059849550332146183 6371009 1 18130511846533305569 6898599 12 17986950954637897167 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 24.96 4.34 1.48 38.25 3.4 -0.06 6.83 7.53 -8.84 -0.92 1.38 0.65 2.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1281.898 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 78 73 94 117 79 60 66 85 67 134 49 76 22 92 25 55 90 53 110 15 48 125 131 27 130 86 136 74 108 129 81 121 77 102 83 100 72 44 118 13 99 64 59 7 114 95 36 80 14 47 96 98 112 127 113 29 69 21 3 68 107 34 101 58 70 97 46 11 45 61 82 4 32 137 54 104 50 18 35 42 16 84 37 116 88 39 41 111 57 38 20 105 109 103 51 12 123 26 128 62 28 2 122 87 24 30 115 17 23 56 65 138 126 43 132 89 106 40 19 120 75 93 119 31 71 133 135 91 52 5 124 33 9 6 8 63 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.43 12 0.63 13 0.09 14 -0.09 15 -0.09 16 0.11 17 -0.14 18 -0.15 19 -0.15 2 -0.15 20 -0.15 21 -0.15 22 0.42 23 0.18 24 0.48 25 0.26 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.22 30 -0.15 31 -0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 5 0.31 50 0.06 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.71 7 -0.51 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 4 8 9 10 11 hydrophobe 5 5 6 14 15 16 rings 6 13 17 18 19 20 21 rings 6 26 27 28 29 30 31 rings 31 0 0 0 1 1 0 0 1 1