PC-Compounds ::= { { id { id cid 936 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, element { o, n, n, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 9 }, aid2 { 8, 6, 9, 8, 14, 15, 5, 6, 8, 7, 10, 11, 9, 12, 13 }, order { double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -2394, 10, -3 }, { 17614, 10, -4 }, { -24052, 10, -4 }, { -2969, 10, -4 }, { 4261, 10, -4 }, { 4117, 10, -4 }, { 18161, 10, -4 }, { -17494, 10, -4 }, { 24302, 10, -4 }, { -72, 10, -3 }, { -488, 10, -4 }, { 24005, 10, -4 }, { 35119, 10, -4 }, { -19562, 10, -4 }, { -34202, 10, -4 } }, y { { 11116, 10, -4 }, { -12284, 10, -4 }, { -11814, 10, -4 }, { 397, 10, -4 }, { 12273, 10, -4 }, { -1151, 10, -3 }, { 11886, 10, -4 }, { 472, 10, -4 }, { -535, 10, -4 }, { 2193, 10, -3 }, { -21309, 10, -4 }, { 21016, 10, -4 }, { -1381, 10, -4 }, { -20884, 10, -4 }, { -12053, 10, -4 } }, z { { -88, 10, -4 }, { -34, 10, -4 }, { 27, 10, -4 }, { 24, 10, -4 }, { 39, 10, -4 }, { -13, 10, -4 }, { 18, 10, -4 }, { 45, 10, -4 }, { -18, 10, -4 }, { 7, 10, -3 }, { -33, 10, -4 }, { 29, 10, -4 }, { -35, 10, -4 }, { 84, 10, -4 }, { -28, 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 "000003A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 255858, 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 { 20297, 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 { "10857977 72 18339068380415939466", "12897270 3 18337950207302948751", "14325111 11 18410574024022655488", "16945 1 18266740186269114976", "18185500 45 18340205185202580826", "19973954 147 18410014346786892941", "21040471 1 18266459982840094272", "23402655 69 18268696243895068149", "23552423 10 18333453135857147454", "2748010 2 18411136943737018228", "29004967 10 18409169896102515288", "5084963 1 18271529809138022232" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16938, 10, -2 }, { 344, 10, -2 }, { 147, 10, -2 }, { 59, 10, -2 }, { 91, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 }, { -8, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { -1, 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 { 353863, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 952, 10, -1 } } } } }, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.57", "10 0.15", "11 0.15", "12 0.15", "13 0.15", "14 0.37", "15 0.37", "2 -0.62", "3 -0.8", "4 0.09", "5 -0.15", "6 0.16", "7 -0.15", "8 0.54", "9 0.16" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 donor", "6 2 4 5 6 7 9 rings" } } }, 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 2 } } }