PC-Compounds ::= { { id { id cid 439436 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { p, o, o, o, o, n, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 2, 3, 4, 5, 8, 18, 19, 7, 9, 14, 8, 10, 11, 12, 13, 15, 16, 17 }, order { single, single, single, double, 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 }, conformers { { x { { -20216, 10, -4 }, { -5086, 10, -4 }, { -20389, 10, -4 }, { -20426, 10, -4 }, { -30954, 10, -4 }, { 29844, 10, -4 }, { 18861, 10, -4 }, { 5638, 10, -4 }, { 42727, 10, -4 }, { 1931, 10, -3 }, { 19211, 10, -4 }, { 494, 10, -3 }, { 4795, 10, -4 }, { 2943, 10, -3 }, { 44122, 10, -4 }, { 50792, 10, -4 }, { 43682, 10, -4 }, { -28843, 10, -4 }, { -2892, 10, -3 } }, y { { 874, 10, -4 }, { 6569, 10, -4 }, { -9606, 10, -4 }, { -8698, 10, -4 }, { 11353, 10, -4 }, { -4663, 10, -4 }, { 4717, 10, -4 }, { -2765, 10, -4 }, { 2218, 10, -4 }, { 11332, 10, -4 }, { 11207, 10, -4 }, { -9302, 10, -4 }, { -8917, 10, -4 }, { -10548, 10, -4 }, { 8597, 10, -4 }, { -5177, 10, -4 }, { 8301, 10, -4 }, { -13957, 10, -4 }, { -12734, 10, -4 } }, z { { 106, 10, -4 }, { 108, 10, -4 }, { 12421, 10, -4 }, { -12926, 10, -4 }, { 447, 10, -4 }, { -99, 10, -4 }, { -145, 10, -4 }, { -206, 10, -4 }, { 295, 10, -4 }, { -8889, 10, -4 }, { 8695, 10, -4 }, { 8556, 10, -4 }, { -9229, 10, -4 }, { -8415, 10, -4 }, { -8494, 10, -4 }, { 422, 10, -4 }, { 9347, 10, -4 }, { 1483, 10, -3 }, { -15714, 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 "0006B48C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -266022, 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 { 30482, 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 { "11062470 55 18413388718050093764", "12932764 1 18059856181750737218", "14325111 11 18411418414835473318", "3248919 1 18113615703263399126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16061, 10, -2 }, { 654, 10, -2 }, { 95, 10, -2 }, { 87, 10, -2 }, { 554, 10, -2 }, { 3, 10, -2 }, { -2, 10, -2 }, { 53, 10, -2 }, { 7, 10, -2 }, { -57, 10, -2 }, { 2, 10, -2 }, { -6, 10, -1 }, { -26, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 276743, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1077, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 9, 13, 2, 12, 14, 3, 5, 7, 8, 6, 4, 11, 15, 16, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1.51", "14 0.36", "18 0.5", "19 0.5", "2 -0.55", "3 -0.77", "4 -0.77", "5 -0.7", "6 -0.9", "7 0.27", "8 0.28", "9 0.27" } }, { 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 { 4, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "4 1 3 4 5 anion" } } }, count { heavy-atom 9, 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 } } }