PC-Compounds ::= { { id { id cid 9274 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { s, s, p, o, o, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 3, 20, 3, 4, 5, 6, 7, 8, 10, 11, 9, 12, 13, 14, 15, 16, 17, 18, 19 }, order { single, single, 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 }, conformers { { x { { 906, 10, -4 }, { -5077, 10, -4 }, { -171, 10, -4 }, { 14257, 10, -4 }, { -9625, 10, -4 }, { 19847, 10, -4 }, { -23512, 10, -4 }, { 3313, 10, -3 }, { -29755, 10, -4 }, { 13009, 10, -4 }, { 21428, 10, -4 }, { -28203, 10, -4 }, { -25034, 10, -4 }, { 37732, 10, -4 }, { 40008, 10, -4 }, { 31812, 10, -4 }, { -40495, 10, -4 }, { -25091, 10, -4 }, { -28193, 10, -4 }, { -11776, 10, -4 } }, y { { 14001, 10, -4 }, { 22484, 10, -4 }, { 8564, 10, -4 }, { 2051, 10, -4 }, { -4702, 10, -4 }, { -8541, 10, -4 }, { -3856, 10, -4 }, { -1249, 10, -3 }, { -17511, 10, -4 }, { -1708, 10, -3 }, { -5325, 10, -4 }, { 3318, 10, -4 }, { -486, 10, -4 }, { -20668, 10, -4 }, { -397, 10, -3 }, { -1565, 10, -3 }, { -17224, 10, -4 }, { -24854, 10, -4 }, { -21055, 10, -4 }, { 18106, 10, -4 } }, z { { -20058, 10, -4 }, { 13356, 10, -4 }, { 466, 10, -4 }, { 4557, 10, -4 }, { 1719, 10, -4 }, { -3026, 10, -4 }, { -1003, 10, -4 }, { 3066, 10, -4 }, { 923, 10, -4 }, { -2979, 10, -4 }, { -1335, 10, -3 }, { 5787, 10, -4 }, { -11295, 10, -4 }, { -2551, 10, -4 }, { 3177, 10, -4 }, { 13467, 10, -4 }, { -1115, 10, -4 }, { -5729, 10, -4 }, { 11166, 10, -4 }, { -21513, 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 "0000243A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 3328, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "14128692 85 18260837037199102279", "14390081 3 9295021162734922371", "14817 1 10797053981291184341", "20711978 78 17912338099454973753", "20711985 344 17750497499701806365", "23418878 81 16955931294309968413", "23552449 11 17772758405718153289", "68419 9 17906781038707481749", "76951 1 17622472818090038589" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18503, 10, -2 }, { 416, 10, -2 }, { 227, 10, -2 }, { 143, 10, -2 }, { 116, 10, -2 }, { 64, 10, -2 }, { -73, 10, -2 }, { -403, 10, -2 }, { 56, 10, -2 }, { -82, 10, -2 }, { 47, 10, -2 }, { 1, 10, -2 }, { 119, 10, -2 }, { -32, 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 { 295602, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1326, 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 "2010.05.05" }, value ivec { 1, 5, 4, 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 { "8", "1 -0.43", "2 -0.68", "20 0.18", "3 1.47", "4 -0.55", "5 -0.55", "6 0.28", "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 { "0" } } }, 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 } } }