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-0.0773 3.2482 2.4095 2.6891 -1.1525 2.2737 -0.5844 -0.0477 -0.297 0.1436 -1.0048 -2.7714 0.305 1.6824 1.5934 -3.2723 -2.8453 1.944 3.3923 2.0973 3.3394 1.9998 1.848 -1.193 -1.7427 -1.989 -0.1474 -1.8965 0.7041 1.3843 -2.4671 3.5986 1.5886 -2.1307 -0.0094 3.7421 3.9717 2.9788 2.7476 1.5907 3.2319 3.2324 2.1392 3.413 -0.8802 -2.2439 3.2927 2.1397 1.5963 -0.9751 0.5083 -0.8333 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CAD4800000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 148.602 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.065 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 18334857268394463716 11421498 54 18272650178129645215 12128747 34 17418097573068708396 12741549 16 14979959216114306435 12788726 201 18127406971899959773 131258 38 16604105252198298051 14705955 166 17774143725924134488 15200665 1 18263925600059367190 15420108 30 17912092655465708125 16090146 7 18260272987881941078 20764821 26 18115596933070402318 20775438 99 16328469798944190247 21033650 10 18272647974346926298 3383291 50 18189331441112196590 4616759 239 17834085904837080200 50150288 127 17823136885746819930 563151 248 17986417545490038605 57527358 35 17060059215910386812 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 815.16 13 6.02 3.42 20.45 6.2 -2.37 -6.81 3.39 -4.28 -3.46 -0.95 -0.02 -3.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1681.317 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 467.7 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 3 18 32 8 21 10 19 31 30 9 14 16 20 17 15 11 26 12 27 22 25 13 23 7 29 24 1 2 28 5 33 4 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.18 10 -0.73 12 0.37 13 0.37 14 0.28 15 0.1 16 0.57 17 -0.14 18 0.28 19 0.06 2 -0.56 22 -0.14 23 -0.15 24 -0.15 25 0.57 26 -0.15 27 0.36 28 0.18 29 0.08 3 -0.68 31 -0.15 33 0.08 34 -0.15 35 0.66 36 -0.15 39 0.28 4 -0.57 40 0.28 41 0.28 5 -0.36 59 0.15 6 -0.36 60 0.15 61 0.15 63 0.37 66 0.15 67 0.4 69 0.15 7 -0.43 70 0.15 8 -0.57 9 -0.84 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 16 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 cation 3 11 20 21 hydrophobe 3 32 37 38 hydrophobe 6 15 17 23 24 26 28 rings 6 22 29 31 33 34 36 rings 7 2 9 13 14 15 16 17 rings 42 3 3 0 0 0 0 0 1 2