PC-Compounds ::= { { id { id cid 7410 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9 }, aid2 { 5, 3, 4, 5, 6, 10, 7, 11, 9, 8, 12, 8, 13, 14, 15, 16, 17 }, order { double, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 23824, 10, -4 }, { 2856, 10, -4 }, { -3633, 10, -4 }, { -4592, 10, -4 }, { 17385, 10, -4 }, { -17571, 10, -4 }, { -1853, 10, -3 }, { -2502, 10, -3 }, { 25282, 10, -4 }, { 173, 10, -3 }, { 253, 10, -4 }, { -22631, 10, -4 }, { -24332, 10, -4 }, { -35872, 10, -4 }, { 2313, 10, -3 }, { 35985, 10, -4 }, { 23133, 10, -4 } }, y { { -11634, 10, -4 }, { -44, 10, -3 }, { 11908, 10, -4 }, { -12233, 10, -4 }, { -1016, 10, -4 }, { 12462, 10, -4 }, { -11679, 10, -4 }, { 668, 10, -4 }, { 11963, 10, -4 }, { 21344, 10, -4 }, { -21961, 10, -4 }, { 22073, 10, -4 }, { -2086, 10, -3 }, { 11, 10, -2 }, { 17744, 10, -4 }, { 965, 10, -3 }, { 17735, 10, -4 } }, z { { 4, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { -9025, 10, -4 }, { -3, 10, -4 }, { 9032, 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 "00001CF200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 234732, 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 { 10148, 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 18266732670028855049", "12897270 3 18339363075444515764", "12932764 1 17603582985049344144", "14325111 11 18410856542628946305", "14390081 3 18342455988731767352", "16945 1 18266741466158813189", "19973954 147 18411421695916440712", "20871998 184 18129668645927828751", "21040471 1 18338798896977460353", "23552423 10 18261112976015897598", "2748010 2 18410575080394492061", "29004967 10 18262805201556750698", "369184 2 18410572890061391257", "5084963 1 18272084937950690297" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17935, 10, -2 }, { 367, 10, -2 }, { 155, 10, -2 }, { 61, 10, -2 }, { 107, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { 18, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { -2, 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 { 371082, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1033, 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 { "14", "1 -0.57", "10 0.15", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "2 0.09", "3 -0.15", "4 -0.15", "5 0.42", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.06" } }, { 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 { "2", "1 1 acceptor", "6 2 3 4 6 7 8 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 } } }