PC-Compounds ::= { { id { id cid 5443 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { s, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9 }, aid2 { 5, 15, 10, 16, 10, 5, 6, 10, 7, 8, 11, 9, 12, 9, 13, 14 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 5183, 10, -4 }, { 2236, 10, -3 }, { 23986, 10, -4 }, { 2506, 10, -4 }, { -3933, 10, -4 }, { -4989, 10, -4 }, { -17867, 10, -4 }, { -18923, 10, -4 }, { -25362, 10, -4 }, { 17039, 10, -4 }, { -1, 10, -2 }, { -23132, 10, -4 }, { -2476, 10, -3 }, { -36212, 10, -4 }, { -4824, 10, -4 }, { 32133, 10, -4 } }, y { { -25101, 10, -4 }, { 4449, 10, -4 }, { 4402, 10, -4 }, { 2667, 10, -4 }, { -9704, 10, -4 }, { 14431, 10, -4 }, { -10313, 10, -4 }, { 13824, 10, -4 }, { 1451, 10, -4 }, { 3893, 10, -4 }, { 2414, 10, -3 }, { -19825, 10, -4 }, { 22983, 10, -4 }, { 982, 10, -4 }, { -33023, 10, -4 }, { 5278, 10, -4 } }, z { { -98, 10, -4 }, { 11967, 10, -4 }, { -10705, 10, -4 }, { -314, 10, -4 }, { -109, 10, -4 }, { -31, 10, -3 }, { 98, 10, -4 }, { -101, 10, -4 }, { 102, 10, -4 }, { -532, 10, -4 }, { -468, 10, -4 }, { 242, 10, -4 }, { -1, 10, -2 }, { 259, 10, -4 }, { 4029, 10, -4 }, { 11744, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000154300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 308686, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20355, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12423570 1 11058483297574712473", "15310529 11 16660637513817036829", "16945 1 18410854369607466693", "20645464 45 17988634250867621992", "20871998 184 17983298415248210734", "21040471 1 18410855442964129869", "23211744 41 17845639464987423952", "23235685 24 18407764728769004517", "23552423 10 18190185576857448047", "241688 4 17542226757269547057", "2748010 2 18192995907414170669", "29004967 10 16271932631263605680", "369184 2 17988634220481032417", "5084963 1 18130237033056203612" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19791, 10, -2 }, { 316, 10, -2 }, { 205, 10, -2 }, { 8, 10, -1 }, { 2, 10, -2 }, { 131, 10, -2 }, { -4, 10, -2 }, { -82, 10, -2 }, { 2, 10, -2 }, { 16, 10, -2 }, { 1, 10, -2 }, { 42, 10, -2 }, { -1, 10, -1 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 404481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 116, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.28", "10 0.63", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.18", "16 0.5", "2 -0.65", "3 -0.57", "4 0.09", "5 0.1", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 2 acceptor", "1 3 acceptor", "3 2 3 10 anion", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 10, 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 4 } } }