16010245 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 59 60 61 17 16 16 8 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 2 2 2 2 3 3 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 24 26 26 27 27 27 28 28 28 29 30 32 33 34 34 34 35 35 35 32 4 5 19 22 25 27 23 30 35 31 23 25 50 24 25 26 31 54 13 14 15 16 17 18 36 37 38 39 40 41 42 43 44 20 45 21 46 20 21 47 48 23 24 49 29 30 31 51 52 29 32 34 53 33 33 55 56 57 58 59 60 61 1 2 2 1 1 1 1 2 1 1 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 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 3.1026 -0.7427 -5.0334 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0.7583 1.4976 -0.4471 0.6954 -0.6225 1.3854 -0.177 -0.384 -1.7409 1.4312 0.7402 -0.8355 -0.763 0.989 -0.1443 2.6415 -3.1944 1.1631 0.3524 -0.2714 0.0494 -1.2495 -1.6305 -2.0372 -2.4872 -2.8609 1.6201 -1.8807 2.4408 -1.0325 2.3515 -1.8729 -2.5339 -2.2109 1.1322 -1.8877 -0.5134 2.5034 2.8481 3.528 -3.3974 -3.2092 -3.9779 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F44C0500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.0543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.846 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 18055907947286174830 12156800 1 18118374389831118048 12522641 24 18341601592043303501 12788726 201 18195524787967752169 13122387 1 17974845073669495159 13615921 28 18272362041020602269 14114207 22 16384443564537670379 144659 178 18190460660907745572 14725015 67 18116423924744136867 14931854 50 18263077713290214623 14932702 115 18117866454050929356 150020 26 17757855676438841522 15297060 5 17841154346419640587 161222 10 17905076680115717828 161222 619 17986092214829817320 20567600 299 18126569165761973898 20764821 26 18266158557523932056 20775438 99 17621573426659667583 238918 7 17764575908867226944 25265897 201 17558018226904813511 35225 105 17830717773543551222 392239 28 18269837528316580152 45266715 3 18123438796471590717 463206 1 18411422847120520509 469060 322 16590878882781600633 50150288 127 17054148065306317288 508706 21 17972030602817001418 5171179 24 18199743820827605484 5895379 119 17115212673560447219 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 685.56 8.27 6.9 2.34 1.64 2.06 -0.19 -1.71 -3.57 0.03 3.84 0.47 1.07 1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1430.137 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 392.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 95 139 32 129 48 56 132 68 60 116 96 114 34 72 24 140 137 91 38 110 5 75 134 161 78 12 112 63 35 19 59 58 123 11 65 99 125 138 55 147 141 45 127 145 9 39 131 52 10 84 107 120 118 42 6 33 121 86 122 142 36 66 28 64 18 51 53 82 2 143 50 76 101 79 4 16 151 90 30 103 29 57 49 88 153 43 133 108 54 69 160 126 70 47 17 156 94 40 136 148 3 97 155 92 22 106 159 46 85 44 37 124 144 109 87 111 93 102 98 7 152 80 27 146 62 135 25 20 31 83 73 26 100 154 162 158 104 77 71 21 67 115 117 8 23 119 149 74 105 113 128 13 14 130 150 89 15 157 41 61 81 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 -0.62 11 -0.55 12 0.14 13 -0.14 17 -0.15 18 -0.15 19 -0.01 2 1.33 20 -0.15 21 -0.15 23 0.62 24 0.02 25 0.65 26 0.12 27 0.29 28 -0.14 29 -0.15 3 -0.37 30 0.08 31 0.57 32 0.18 33 -0.15 34 0.14 35 0.28 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.37 53 0.15 54 0.37 55 0.15 6 -0.57 7 -0.36 8 -0.57 9 -0.49 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 11 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 4 12 14 15 16 hydrophobe 6 13 17 18 19 20 21 rings 6 26 28 29 30 32 33 rings 6 9 10 22 23 24 25 rings 35 0 0 0 0 0 0 0 1 6