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-0.4297 0.2313 -0.4178 -1.1198 -0.1313 -0.5949 -0.413 0.1159 -0.0402 0.2057 0.0304 0.563 -1.0994 1.2269 0.1639 -1.0326 1.2937 -0.4263 0.6661 -1.516 -0.4204 0.6692 -1.513 1.4697 -0.935 0.6681 0.3548 0.1448 1.2302 1.0029 -1.3019 -0.2843 0.9443 -0.6366 -0.4026 -1.6797 -1.4829 0.132 1.1338 -0.4087 -2.0438 2.1226 -1.2769 -1.9392 2.2478 1.5441 -2.373 1.5401 -2.3679 1.3603 2.2648 1.7913 -0.7223 -1.7555 -1.2721 1.5856 0.8523 -1.2414 -0.55 1.1645 2.231 1.8275 -2.3237 -0.4847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04290BED00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.2225 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462385 53 10303811030089413669 10763959 59 18410574019885826977 11070050 100 16805313410300673803 11456790 92 18113615668882965338 12422481 6 18113897191689833245 13347071 3 18200313217564491825 13878862 14 18263904657856289589 13944108 23 18263086664213854684 14849402 71 18336271227462433197 15183329 4 11167940252088935799 15297060 5 14779549019410511064 15419008 47 18040432157832172189 15439362 3 18051693545456646496 17138139 8 17190895456847076964 18335252 114 18340760473198395911 19301679 30 18123185707061092658 19302320 297 18269288893869185641 21133410 127 17680982212987822765 21133410 62 17611176066924323501 21133410 90 17131823249055537873 21792938 324 18199445754656573120 22122407 14 18340498849961038387 23559900 14 18337668714909771762 249057 3 18343019990936923798 2838139 119 18131631188937612193 3103668 31 18119532037994359236 4144715 1 18116439330881459507 4340502 62 8070025571505486274 4625314 4 18340203099078382471 58902169 19 18059565898033921791 6086070 43 18341904021030781915 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 653.33 20.49 5.44 1.34 35.89 8.63 0 -5.15 0.35 -5.4 -0.61 0.55 0.44 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1400.885 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 359.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 45 78 25 16 27 69 38 49 50 87 62 20 35 44 36 101 108 89 102 46 75 58 64 29 11 7 70 18 67 59 95 63 57 99 97 110 91 53 90 4 82 68 80 105 106 26 17 77 33 72 73 3 12 79 98 9 104 92 5 74 66 111 94 47 8 42 109 21 43 14 83 19 60 55 84 56 37 32 39 100 85 54 10 6 52 107 61 41 34 103 81 65 93 22 13 48 2 31 71 76 88 28 15 86 30 96 23 40 51 24 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.57 10 -0.17 11 -0.12 12 0.03 13 0.62 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.12 2 -0.55 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 0.37 26 0.37 27 0.37 28 0.14 29 0.17 3 -0.84 30 -0.15 31 -0.15 32 0.16 33 -0.15 4 -0.87 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 59 0.4 62 0.15 63 0.15 64 0.15 65 0.15 8 0.14 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 donor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 6 12 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 6 5 29 30 31 32 33 rings 6 6 7 8 9 10 11 rings 33 0 0 0 0 0 0 0 1 4