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-0.1505 1.9487 1.7972 0.1049 -1.0191 -0.0526 2.4981 1.4472 -0.4059 1.3191 2.3418 1.9903 0.6003 1.841 -0.3699 0.1951 1.3406 -1.6782 1.1387 0.8331 -0.4155 -3.4227 -2.7983 -2.0856 -2.5188 -2.5345 -0.2781 0.8648 -0.919 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0397FD3B00000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 119.5381 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 18272375290778023316 10763959 59 18260266382396566365 11135926 11 17917998248751972383 11408170 132 18261402126721860540 12082328 90 18202565082287398263 12664476 115 18186801409876268457 12838862 33 18201147841747740008 13008946 170 17417521527997352856 13692114 37 12895071795965670396 13782708 43 13470688148807570819 14294032 229 16516522184171116453 14400156 413 18343016740433028352 14647877 103 16370718185596063959 14919807 6 17896038737210947191 15142383 8 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Conformer ID List 6 2012.05.21 3 118 62 81 18 33 87 13 83 24 68 98 69 30 85 58 86 42 47 71 14 32 70 61 103 107 7 59 94 27 80 96 29 112 101 12 119 75 8 57 79 93 113 117 95 52 106 76 114 16 54 31 51 66 4 19 73 108 72 90 64 43 45 104 21 46 78 37 40 77 109 26 99 91 28 60 110 89 15 55 88 38 74 9 49 63 36 115 67 44 17 102 65 111 34 56 100 41 48 11 50 97 39 92 22 84 53 35 25 105 20 10 82 2 5 6 23 116 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.56 11 0.37 12 0.37 13 0.72 14 0.28 15 0.14 16 0.31 18 0.41 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 4 -0.84 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.4 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.9 8 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 4 4 5 6 13 cation 6 16 17 20 21 22 23 rings 6 19 24 25 26 27 28 rings 6 4 8 9 10 11 12 rings 6 5 6 13 16 17 18 rings 30 0 0 0 0 0 0 0 1 3