PC-Compounds ::= { { id { id cid 54758540 }, 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, n, n, n, n, 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, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 24, 31, 25, 32, 12, 13, 14, 15, 16, 19, 11, 14, 11, 18, 8, 9, 11, 33, 10, 34, 35, 10, 36, 37, 38, 39, 15, 40, 41, 16, 42, 43, 17, 44, 45, 46, 47, 18, 20, 23, 21, 22, 24, 48, 26, 28, 27, 29, 25, 49, 25, 30, 50, 30, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, 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, single, double, double, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 { { 17593, 10, -4 }, { 45109, 10, -4 }, { -2109, 10, -4 }, 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-4 }, { -39053, 10, -4 }, { -53757, 10, -4 }, { -83219, 10, -4 }, { 965, 10, -4 }, { -924, 10, -4 }, { -1103, 10, -4 }, { 54384, 10, -4 }, { 40299, 10, -4 }, { 55733, 10, -4 } }, y { { 40728, 10, -4 }, { 36935, 10, -4 }, { -553, 10, -3 }, { -2923, 10, -4 }, { -19209, 10, -4 }, { -9788, 10, -4 }, { -33813, 10, -4 }, { -45779, 10, -4 }, { -37455, 10, -4 }, { -51866, 10, -4 }, { -19959, 10, -4 }, { -6631, 10, -4 }, { -3046, 10, -4 }, { -6802, 10, -4 }, { 1345, 10, -4 }, { -8535, 10, -4 }, { 4527, 10, -4 }, { 2467, 10, -4 }, { -167, 10, -3 }, { 17387, 10, -4 }, { 10009, 10, -4 }, { -12094, 10, -4 }, { 1357, 10, -3 }, { 28303, 10, -4 }, { 26389, 10, -4 }, { 11264, 10, -4 }, { -1084, 10, -3 }, { 21345, 10, -4 }, { -24725, 10, -4 }, { 84, 10, -3 }, { 4179, 10, -3 }, { 4377, 10, -3 }, { -35863, 10, -4 }, { -43425, 10, -4 }, { -51568, 10, -4 }, { -3627, 10, -3 }, { -32669, 10, -4 }, { -58177, 10, -4 }, { -57216, 10, -4 }, { -17214, 10, -4 }, { -2906, 10, -4 }, { 7736, 10, -4 }, { -7821, 10, -4 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} }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3435, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 1, 11, 13, 12, 9, 7, 4, 14, 10, 15, 5, 3, 8, 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 { "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 -0.14", "22 -0.14", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 -0.15", "28 0.14", "29 0.14", "3 -0.84", "30 -0.15", "31 0.28", "32 0.28", "4 -0.84", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "58 0.15", "6 -0.62", "7 0.11" } }, { 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 { 7, 10, 0 } }, { 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 { "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 23 24 25 rings", "6 19 21 22 26 27 30 rings", "6 3 4 12 13 15 16 rings", "6 5 6 11 14 17 18 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }