PC-Compound ::= { id { id cid 4101 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10 }, aid2 { 5, 6, 7, 5, 8, 9, 6, 8, 10, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, order { single, single, single, single, single, single, single, single, 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, 21, 22 }, conformers { { x { { 7477, 10, -4 }, { -8166, 10, -4 }, { 9809, 10, -4 }, { -912, 10, -3 }, { -675, 10, -4 }, { 16916, 10, -4 }, { -1607, 10, -4 }, { 1607, 10, -4 }, { -16916, 10, -4 }, { 675, 10, -4 }, { 5778, 10, -4 }, { -7657, 10, -4 }, { 23211, 10, -4 }, { 23888, 10, -4 }, { -8617, 10, -4 }, { 4142, 10, -4 }, { 8128, 10, -4 }, { -3653, 10, -4 }, { -22722, 10, -4 }, { -24377, 10, -4 }, { 6492, 10, -4 }, { -4613, 10, -4 } }, y { { -11141, 10, -4 }, { -5631, 10, -4 }, { 10052, 10, -4 }, { 672, 10, -3 }, { -16411, 10, -4 }, { -1065, 10, -4 }, { -4327, 10, -4 }, { 4327, 10, -4 }, { 1066, 10, -4 }, { 16411, 10, -4 }, { -21664, 10, -4 }, { -24028, 10, -4 }, { 29, 10, -2 }, { -5866, 10, -4 }, { -11589, 10, -4 }, { -458, 10, -4 }, { -315, 10, -4 }, { 12361, 10, -4 }, { 9004, 10, -4 }, { -6038, 10, -4 }, { 2089, 10, -3 }, { 24802, 10, -4 } }, z { { 6817, 10, -4 }, { -11318, 10, -4 }, { -5408, 10, -4 }, { 9908, 10, -4 }, { -4404, 10, -4 }, { 1379, 10, -4 }, { 16365, 10, -4 }, { -16366, 10, -4 }, { -1379, 10, -4 }, { 4405, 10, -4 }, { -11566, 10, -4 }, { -695, 10, -4 }, { 9455, 10, -4 }, { -5613, 10, -4 }, { 20686, 10, -4 }, { 24882, 10, -4 }, { -23882, 10, -4 }, { -21687, 10, -4 }, { -6259, 10, -4 }, { 2418, 10, -4 }, { 12569, 10, -4 }, { -304, 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 "0000100500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 358183, 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 { 54777, 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 { "12423570 1 13849639177315808843", "13024252 1 15300054211531447382", "137420 1 13466182104747606017", "16945 1 12697291544642800121", "29004967 10 11828936890746551812", "5084963 1 8389920688229757057" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18587, 10, -2 }, { 148, 10, -2 }, { 148, 10, -2 }, { 148, 10, -2 }, { 11, 10, -2 }, { 3, 10, -2 }, { -5, 10, -2 }, { -1, 10, -1 }, { -1, 10, -1 }, { -2, 10, -2 }, { 15, 10, -2 }, { -9, 10, -2 }, { 7, 10, -2 }, { 13, 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 { 397983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 985, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 -0.81", "10 0.54", "2 -0.81", "3 -0.81", "4 -0.81", "5 0.54", "6 0.54", "7 0.54", "8 0.54", "9 0.54" } }, { 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 { 12, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 cation", "1 2 cation", "1 3 cation", "1 4 cation", "6 1 2 3 5 6 8 rings", "6 1 2 4 5 7 9 rings", "6 1 3 4 6 7 10 rings", "6 2 3 4 8 9 10 rings" } } }, count { heavy-atom 10, 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 } }