PC-Compounds ::= { { id { id cid 825 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8 }, aid2 { 7, 17, 9, 18, 9, 6, 8, 16, 6, 7, 10, 11, 9, 12, 8, 13, 14, 15 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 9, below 12, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 5, bottom 8, below 13, parity any, type tetrahedral } }, 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 }, conformers { { x { { 19795, 10, -4 }, { -24184, 10, -4 }, { -19537, 10, -4 }, { 3641, 10, -4 }, { 4879, 10, -4 }, { -4083, 10, -4 }, { 18343, 10, -4 }, { 17691, 10, -4 }, { -16545, 10, -4 }, { 5977, 10, -4 }, { 981, 10, -4 }, { -6845, 10, -4 }, { 26772, 10, -4 }, { 20055, 10, -4 }, { 24314, 10, -4 }, { 1084, 10, -4 }, { 19819, 10, -4 }, { -32431, 10, -4 } }, y { { 6009, 10, -4 }, { 10013, 10, -4 }, { -8566, 10, -4 }, { -12868, 10, -4 }, { 11051, 10, -4 }, { -1142, 10, -4 }, { 532, 10, -3 }, { -9227, 10, -4 }, { -59, 10, -3 }, { 16262, 10, -4 }, { 18154, 10, -4 }, { -227, 10, -3 }, { 10595, 10, -4 }, { -1029, 10, -3 }, { -15674, 10, -4 }, { -21114, 10, -4 }, { 15415, 10, -4 }, { 10549, 10, -4 } }, z { { 1319, 10, -3 }, { -2586, 10, -4 }, { 9776, 10, -4 }, { -2868, 10, -4 }, { -517, 10, -3 }, { -7197, 10, -4 }, { -953, 10, -4 }, { -5207, 10, -4 }, { 1014, 10, -4 }, { -14755, 10, -4 }, { 22, 10, -2 }, { -1775, 10, -3 }, { -5519, 10, -4 }, { -15857, 10, -4 }, { 64, 10, -3 }, { -8273, 10, -4 }, { 15658, 10, -4 }, { 2699, 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 "0000033900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 112423, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40653, 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 18261677076983436179", "20653085 51 14691172581225121584", "21040471 1 18341894142600505710", "24536 1 18260548943704168733", "29004967 10 18335991908305805068", "5084963 1 18129955588181226367" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 16263, 10, -2 }, { 303, 10, -2 }, { 122, 10, -2 }, { 96, 10, -2 }, { 84, 10, -2 }, { 7, 10, -2 }, { 22, 10, -2 }, { -26, 10, -2 }, { 54, 10, -2 }, { -9, 10, -2 }, { -8, 10, -2 }, { -19, 10, -2 }, { -3, 10, -2 }, { 42, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 325668, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 968, 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 "2012.02.08" }, value ivec { 1, 9, 6, 4, 7, 2, 5, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.68", "16 0.36", "17 0.4", "18 0.5", "2 -0.65", "3 -0.57", "4 -0.9", "6 0.33", "7 0.28", "8 0.27", "9 0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 9 anion", "5 4 5 6 7 8 rings" } } }, count { heavy-atom 9, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }