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1.5195 0.324 1.7465 1.3871 -0.4923 -1.9185 -1.2384 0.2233 -0.5671 0.825 0.9674 -0.747 -1.1373 2.0802 2.0005 -1.6887 -3.1522 -3.255 -3.3628 -0.1642 -2.3337 -1.2015 -2.3848 -2.2572 0.7141 -0.4559 -0.2443 -1.4235 0.4763 1.6304 1.9023 -0.9389 1.7076 -1.124 0.1966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F82E00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 90.9476 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18192145126133472764 11513181 2 18342463663801454479 11578080 2 18335711559154007606 12422481 6 18116712898791495611 14004853 49 18040443165690894485 14294032 229 18334849567866397500 14790565 3 18410855426174664057 15001296 14 18264487296209028497 15274700 147 17540554829618626189 15324884 4 17901427512296808770 15400415 2 18268987588712159449 15968369 153 17624124306219601168 16112460 7 18335697243358077397 22121540 332 17700118087481544280 50677037 204 18265044924281660761 6036956 94 17612602523909644732 9982175 49 17824550896413062445 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 798.58 14.48 6.31 1.62 1.82 0.61 -0.67 -13.27 -0.06 1.65 -0.75 -0.23 0.24 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1703.34 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 440.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 2 17 32 112 89 129 53 26 55 11 84 78 24 40 134 3 114 76 79 30 60 105 70 133 113 108 125 127 36 109 83 80 131 10 124 35 8 29 47 115 31 72 5 41 16 98 57 38 121 61 82 39 90 46 14 120 119 15 43 6 81 66 13 69 96 48 28 92 44 12 18 100 67 118 7 65 122 123 37 128 58 95 102 21 91 59 99 130 1 22 126 71 77 132 94 23 87 85 101 52 116 64 56 75 106 51 25 54 4 104 107 93 19 50 49 111 97 86 62 73 33 9 68 42 74 88 110 34 45 117 27 20 63 103 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.56 11 0.42 12 0.28 14 -0.03 17 0.06 18 -0.29 2 -0.43 21 0.57 22 0.66 24 0.06 25 0.48 26 0.57 27 -0.04 28 0.28 29 -0.15 3 -0.57 30 0.3 31 -0.15 32 -0.01 35 0.14 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 5 -0.28 52 0.15 6 -0.57 64 0.37 68 0.15 7 -0.47 71 0.15 72 0.15 79 0.15 8 -0.73 80 0.15 81 0.15 82 0.15 83 0.15 9 0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 10 15 16 19 20 rings 5 5 27 29 31 32 rings 6 1 9 11 12 14 18 rings 6 36 37 38 39 40 41 rings 6 7 9 13 14 17 21 rings 41 4 4 0 0 0 0 0 1 4