PC-Compounds ::= { { id { id cid 419889 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 7, 7, 7, 8, 8, 8 }, aid2 { 6, 7, 6, 5, 18, 19, 5, 6, 9, 10, 11, 12, 8, 13, 14, 15, 16, 17 }, order { single, single, double, 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 }, conformers { { x { { 11763, 10, -4 }, { 296, 10, -4 }, { -36113, 10, -4 }, { -11638, 10, -4 }, { -24609, 10, -4 }, { 538, 10, -4 }, { 2419, 10, -3 }, { 35572, 10, -4 }, { -11239, 10, -4 }, { -11107, 10, -4 }, { -25057, 10, -4 }, { -25059, 10, -4 }, { 24812, 10, -4 }, { 24775, 10, -4 }, { 45246, 10, -4 }, { 34982, 10, -4 }, { 35018, 10, -4 }, { -35944, 10, -4 }, { -44676, 10, -4 } }, y { { 4452, 10, -4 }, { -15568, 10, -4 }, { 6543, 10, -4 }, { 563, 10, -3 }, { -2403, 10, -4 }, { -3337, 10, -4 }, { -2649, 10, -4 }, { 7331, 10, -4 }, { 11845, 10, -4 }, { 12117, 10, -4 }, { -8585, 10, -4 }, { -9176, 10, -4 }, { -8942, 10, -4 }, { -8963, 10, -4 }, { 2231, 10, -4 }, { 1382, 10, -3 }, { 1384, 10, -3 }, { 12097, 10, -4 }, { 1028, 10, -4 } }, z { { 12, 10, -4 }, { 57, 10, -4 }, { 8, 10, -3 }, { 47, 10, -4 }, { -195, 10, -4 }, { 44, 10, -4 }, { -5, 10, -4 }, { -4, 10, -3 }, { 9072, 10, -4 }, { -8775, 10, -4 }, { -923, 10, -3 }, { 8409, 10, -4 }, { 8943, 10, -4 }, { -8941, 10, -4 }, { -54, 10, -4 }, { -8841, 10, -4 }, { 8749, 10, -4 }, { 8624, 10, -4 }, { 428, 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 "0006683100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -5296, 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 { 15223, 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 17385443211214876997", "14325111 11 18410573989462281670", "14390081 3 18341611495071531193", "21293036 1 18201437003740113461", "23235685 24 18410570690916861828", "5460574 1 9295290542856458372" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14792, 10, -2 }, { 57, 10, -1 }, { 104, 10, -2 }, { 58, 10, -2 }, { 15, 10, -2 }, { 28, 10, -2 }, { 0, 10, 0 }, { -182, 10, -2 }, { 1, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { -1, 10, -2 }, { -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 { 266228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 957, 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, 34, 29, 13, 28, 19, 12, 10, 25, 7, 32, 11, 18, 26, 15, 24, 23, 33, 21, 20, 22, 6, 30, 3, 2, 14, 5, 4, 8, 27, 16, 31, 9, 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 { "9", "1 -0.43", "18 0.36", "19 0.36", "2 -0.57", "3 -0.99", "4 0.06", "5 0.27", "6 0.66", "7 0.28" } }, { 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 { "3", "1 2 acceptor", "1 3 cation", "1 3 donor" } } }, count { heavy-atom 8, 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 } } }