PC-Compounds ::= { { id { id cid 76335392 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 12, 58, 13, 59, 22, 28, 19, 20, 27, 29, 28, 10, 12, 13, 19, 10, 11, 17, 24, 20, 32, 15, 16, 33, 14, 34, 16, 35, 18, 21, 36, 22, 25, 26, 37, 38, 23, 39, 40, 19, 27, 41, 21, 42, 43, 23, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 30, 31, 60, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 10, top 13, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 10, top 11, bottom 17, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 20, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 15, bottom 16, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 8, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 21, bottom 18, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 14, top 19, bottom 27, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 23, bottom 15, below 44, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 26387, 10, -4 }, { 16508, 10, -4 }, 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10, -4 }, { -17014, 10, -4 }, { -25506, 10, -4 }, { -32153, 10, -4 }, { -4893, 10, -4 }, { -4641, 10, -4 }, { -18009, 10, -4 }, { -1091, 10, -4 }, { -18291, 10, -4 }, { -9874, 10, -4 }, { 12173, 10, -4 }, { 28456, 10, -4 }, { 20472, 10, -4 }, { 32605, 10, -4 }, { 20011, 10, -4 }, { 27116, 10, -4 }, { -6392, 10, -4 }, { 9303, 10, -4 }, { 9043, 10, -4 }, { 36529, 10, -4 }, { 15026, 10, -4 }, { -517, 10, -4 }, { -7306, 10, -4 }, { -364, 10, -4 }, { 9522, 10, -4 }, { -6932, 10, -4 }, { 8396, 10, -4 }, { 8259, 10, -4 } }, z { { 21334, 10, -4 }, { 3672, 10, -4 }, { -6311, 10, -4 }, { -1709, 10, -3 }, { -5897, 10, -4 }, { -7297, 10, -4 }, { 4558, 10, -4 }, { 1725, 10, -4 }, { 1067, 10, -4 }, { -2967, 10, -4 }, { -2274, 10, -4 }, { 16053, 10, -4 }, { -1459, 10, -4 }, { 14071, 10, -4 }, { 7, 10, -4 }, { 3853, 10, -4 }, { -7485, 10, -4 }, { 1468, 10, -4 }, { -6045, 10, -4 }, { 286, 10, -4 }, { 11813, 10, -4 }, { -1882, 10, -4 }, { -11881, 10, -4 }, { 15995, 10, -4 }, { 13965, 10, -4 }, { -10305, 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"RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 5, 4, 7, 3, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "22", "1 -0.68", "10 0.06", "12 0.28", "13 0.28", "18 0.06", "19 0.45", "2 -0.68", "20 0.45", "21 0.06", "22 0.28", "27 0.28", "28 0.66", "29 0.28", "3 -0.43", "30 0.06", "4 -0.57", "5 -0.57", "58 0.4", "59 0.4", "6 -0.56", "7 -0.57", "8 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 15 25 26 hydrophobe", "6 8 9 10 11 13 16 rings", "6 9 11 15 17 22 23 rings", "8 8 10 12 14 18 19 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }