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0.5069 2.4545 -3.0993 -1.5176 1.6851 1.2035 -0.2998 -0.1894 -2.8294 0.6282 -1.2326 -0.6401 1.0597 0.4028 -1.4578 -0.8811 1.5541 -1.8518 -2.1196 0.503 0.7634 1.2713 -1.2006 -1.2845 1.2715 1.1922 1.3444 0.2706 1.7095 1.181 -0.8335 2.6585 -2.3073 0.5414 0.8411 -0.1092 3.373 -4.1207 -1.3075 0.8547 2.0968 1.4914 0.5078 -0.6578 -1.1419 -3.6406 1.4457 -1.9052 0.1459 0.8382 1.0461 -2.2736 -1.2742 0.0722 2.507 1.7891 -2.8037 -1.4443 -2.5645 -1.1933 -2.8126 0.2417 -0.2697 1.4614 0.7264 1.7326 -0.0231 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0407679200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 138.524 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17397240760401753805 10864689 126 17828203199742212919 12977781 61 18341343201276132103 14725015 67 18043523017855478609 15064986 96 18272362037633126186 15815584 197 18201730539818305310 19311894 1 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0.27 16 -0.15 17 -0.15 18 0.71 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 0.05 30 0.27 31 0.27 32 0.12 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 0.28 38 -0.15 39 -0.15 4 -0.81 40 0.14 41 0.27 44 0.27 45 0.27 5 -0.55 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.18 70 0.15 71 0.15 72 0.15 75 0.15 76 0.15 8 0.47 9 -0.24 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 43 hydrophobe 1 5 donor 1 6 cation 5 3 7 9 10 11 rings 6 10 11 16 17 19 20 rings 6 13 21 22 25 26 29 rings 6 14 23 24 27 28 33 rings 6 32 34 35 36 38 39 rings 45 1 0 1 0 0 0 0 1 2