PC-Compound ::= { id { id cid 70345685 }, 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 }, element { f, f, f, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 23, 23, 23, 12, 21, 13, 7, 9, 14, 8, 13, 10, 11, 10, 12, 32, 18, 33, 34, 16, 15, 17, 35, 19, 20, 17, 36, 37, 38, 39, 40, 22, 23, 25, 41, 24, 42, 43, 26, 44, 27, 28, 26, 45, 46, 29, 47, 30, 48, 31, 49, 31, 50, 51 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { }, 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, 42, 51, 123, 124, 110, 92, 33, 52, 71, 117, 57, 126, 13, 120, 129, 99, 109, 20, 32, 100, 55, 38, 79, 35, 30, 105, 1, 53, 15, 114, 125, 87, 59, 74, 95, 85, 93, 67, 36, 111, 58, 116, 45, 113, 84, 75, 83, 96, 72, 97, 50, 103, 43, 106, 62, 34, 73, 122, 104, 107, 24, 101, 118, 115, 91, 63, 21, 41, 127, 40, 27, 102, 56, 94, 47, 7, 89, 19, 23, 3, 108, 119, 112, 70, 54, 69, 16, 37, 77, 88, 98, 29, 4, 48, 14, 128, 80, 76, 44, 25, 17, 39, 60, 28, 11, 46, 61, 66, 18, 86, 121, 78, 68, 31, 90, 8, 10, 22, 12, 49, 5, 65, 82, 6, 9, 26, 64, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "43", "1 -0.34", "10 -0.15", "11 0.18", "12 0.12", "13 0.57", "14 -0.18", "15 0.09", "16 -0.15", "17 -0.15", "19 -0.14", "2 -0.34", "20 -0.15", "21 0.42", "22 -0.15", "23 1.16", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 0.33", "7 -0.24", "8 -0.18", "9 -0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 18 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 6 7 8 9 10 rings", "6 15 19 20 22 25 26 rings", "6 24 27 28 29 30 31 rings", "6 6 9 12 14 16 17 rings" } } }, count { heavy-atom 31, 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 } }