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0.8546 -2.1087 0.2757 -0.2473 -1.6242 -2.2424 1.6566 1.1328 -0.3883 -0.3719 -0.9962 -2.0475 2.0671 1.7141 -1.9894 -1.4274 0.9649 2.1589 0.1408 -0.0202 1.9818 0.1276 -0.6985 2.3969 1.0476 -2.8521 -1.461 -2.6623 0.3418 1.1722 -0.6442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032C765100000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 140.5841 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.924 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18195528091563000294 10673678 19 17969518180879195236 10835480 77 18335695066574835213 11719270 70 18338793524732983248 12107183 9 17982747281108374609 12730499 353 18337397161686588688 13009979 54 17702673120913553466 131258 43 18058466322424760670 13533116 47 18411987965964101499 13583140 156 18337389443762278909 13757389 114 16605216883796391708 13782708 43 17967533432861687883 13955234 65 18341896354630132112 14790565 3 17619632818304624542 14910302 57 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17260187117420297840 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 585.72 14.75 5.57 1.3 18.68 1.58 0.21 -9.29 2.12 -12.11 -0.33 2.05 -0.32 2.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1276.781 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 318.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 4 89 71 8 5 43 67 36 80 53 29 86 33 18 24 78 55 47 75 37 13 77 76 57 66 54 65 21 16 72 17 56 63 51 6 79 81 39 91 35 92 74 83 45 42 10 73 84 27 44 49 87 59 64 20 58 46 90 14 26 88 41 40 19 15 34 70 1 50 62 32 25 61 85 22 30 48 11 60 82 3 68 28 23 31 7 52 38 12 69 9 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.36 11 0.51 12 0.37 13 0.37 14 0.41 15 0.37 16 0.37 18 0.31 19 0.1 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.84 30 0.28 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.62 7 0.11 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 14 cation 3 5 6 11 cation 4 7 8 9 10 rings 6 17 18 20 21 24 25 rings 6 19 22 23 26 27 28 rings 6 3 4 12 13 15 16 rings 6 5 6 11 14 17 18 rings 30 0 0 0 0 0 0 0 1 1