PC-Compounds ::= { { id { id cid 73603997 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 32, 32, 32 }, aid2 { 13, 21, 22, 59, 23, 60, 28, 29, 31, 32, 8, 10, 14, 33, 12, 18, 19, 11, 13, 16, 20, 11, 34, 35, 36, 37, 15, 38, 39, 22, 40, 17, 24, 17, 41, 42, 21, 23, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 25, 54, 55, 27, 56, 57, 26, 28, 27, 29, 58, 30, 31, 31, 61, 62, 63, 64 }, order { single, single, single, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 14, below 33, parity any, type tetrahedral }, tetrahedral { center 9, above 11, top 16, bottom 13, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 9, bottom 22, below 40, parity clockwise, 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 }, conformers { { x { { 5104, 10, -4 }, { -2503, 10, -4 }, { 6829, 10, -4 }, { 27555, 10, -4 }, { 52632, 10, -4 }, { 66425, 10, -4 }, { -40642, 10, -4 }, { -559, 10, -2 }, { -7671, 10, -4 }, { -31412, 10, -4 }, { -16938, 10, -4 }, { -59547, 10, -4 }, { -6178, 10, -4 }, { -36481, 10, -4 }, { -54933, 10, -4 }, { 6452, 10, -4 }, { -40067, 10, -4 }, { -64228, 10, -4 }, { -59897, 10, -4 }, { -12591, 10, -4 }, { 13014, 10, -4 }, { -3706, 10, -4 }, { 12913, 10, -4 }, { -30232, 10, -4 }, { 26128, 10, -4 }, { 32736, 10, -4 }, { 26151, 10, -4 }, { 33024, 10, -4 }, { 46715, 10, -4 }, { 46988, 10, -4 }, { 53383, 10, -4 }, { 66874, 10, -4 }, { -39152, 10, -4 }, { -32598, 10, -4 }, { -34609, 10, -4 }, { -16223, 10, -4 }, { -13463, 10, -4 }, { -70394, 10, -4 }, { -55031, 10, -4 }, { 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}, { 14373, 10, -4 }, { -4793, 10, -4 }, { 16385, 10, -4 }, { 7591, 10, -4 }, { 16559, 10, -4 }, { -8052, 10, -4 }, { -301, 10, -4 }, { -16497, 10, -4 }, { -13714, 10, -4 }, { 2795, 10, -4 }, { 9625, 10, -4 }, { 7199, 10, -4 }, { 5751, 10, -4 }, { 30524, 10, -4 }, { 26661, 10, -4 }, { 2251, 10, -3 }, { 33579, 10, -4 }, { -14, 10, -4 }, { 9319, 10, -4 }, { -8225, 10, -4 }, { -16147, 10, -4 }, { -23677, 10, -4 }, { -16806, 10, -4 }, { -24604, 10, -4 }, { -30476, 10, -4 }, { -32375, 10, -4 }, { -11669, 10, -4 }, { -12036, 10, -4 }, { 7422, 10, -4 }, { 25458, 10, -4 }, { -25979, 10, -4 }, { 1937, 10, -4 }, { -37769, 10, -4 }, { 25422, 10, -4 }, { 17644, 10, -4 }, { 26602, 10, -4 }, { 11115, 10, -4 } }, z { { 14902, 10, -4 }, { 41394, 10, -4 }, { -9579, 10, -4 }, { 15072, 10, -4 }, { -16047, 10, -4 }, { -8344, 10, -4 }, { -10112, 10, -4 }, { -6594, 10, -4 }, { 7647, 10, -4 }, { 1089, 10, -4 }, { -3611, 10, -4 }, { 3515, 10, -4 }, { 18583, 10, -4 }, { -14075, 10, -4 }, { -879, 10, -4 }, { 2698, 10, -4 }, { -4343, 10, -4 }, { -19533, 10, -4 }, { -506, 10, -4 }, { 12745, 10, -4 }, { 7022, 10, -4 }, { 32858, 10, -4 }, { -5391, 10, -4 }, { -25664, 10, -4 }, { 3365, 10, -4 }, { -476, 10, -3 }, { -9095, 10, -4 }, { 791, 10, -3 }, { -8939, 10, -4 }, { 3515, 10, -4 }, { -4259, 10, -4 }, { -20583, 10, -4 }, { -18697, 10, -4 }, { 10094, 10, -4 }, { 3701, 10, -4 }, { -12299, 10, -4 }, { -7023, 10, -4 }, { 5169, 10, -4 }, { 13271, 10, -4 }, { 18895, 10, -4 }, { 7156, 10, -4 }, { -9513, 10, -4 }, { 4791, 10, -4 }, { -8377, 10, -4 }, { -17331, 10, -4 }, { -24763, 10, -4 }, { -26545, 10, -4 }, { 541, 10, -4 }, { -6849, 10, -4 }, { 9503, 10, -4 }, { 18959, 10, -4 }, { 18886, 10, -4 }, { 4527, 10, -4 }, { 33577, 10, -4 }, { 3647, 10, -3 }, { -32651, 10, -4 }, { -28412, 10, -4 }, { -15395, 10, -4 }, { 5038, 10, -3 }, { -15072, 10, -4 }, { 6915, 10, -4 }, { -23508, 10, -4 }, { -19528, 10, -4 }, { -28562, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version 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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 { 5, 69, 31, 25, 29, 66, 34, 6, 72, 52, 7, 16, 1, 20, 22, 30, 43, 17, 23, 49, 36, 12, 42, 61, 59, 11, 8, 14, 32, 40, 51, 18, 62, 37, 9, 53, 46, 2, 67, 64, 33, 15, 28, 65, 35, 13, 68, 63, 56, 19, 54, 57, 71, 21, 47, 10, 50, 24, 44, 41, 27, 45, 38, 58, 3, 4, 26, 55, 39, 60, 70, 48 } } } } }, 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 { "30", "1 -0.36", "13 0.28", "14 -0.28", "16 -0.14", "17 0.14", "2 -0.68", "21 0.08", "22 0.28", "23 0.08", "24 -0.3", "25 0.09", "26 0.09", "27 -0.15", "28 0.47", "29 0.47", "3 -0.53", "30 -0.14", "31 0.09", "32 0.28", "4 -0.57", "5 -0.57", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.36", "60 0.45", "61 0.15", "7 0.14", "9 0.14" } }, { 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 { 66, 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 2 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 8 18 19 hydrophobe", "5 1 9 13 16 21 rings", "6 16 21 23 25 26 27 rings", "6 25 26 28 29 30 31 rings", "6 7 8 12 14 15 17 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }