PC-Compound ::= { id { id cid 85300 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12 }, aid2 { 8, 12, 5, 5, 6, 16, 17, 7, 7, 9, 10, 9, 11, 13, 11, 14, 15, 18, 19, 20 }, order { single, single, single, double, single, single, single, single, double, single, single, double, single, 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, 16, 17, 18, 19, 20 }, conformers { { x { { 31345, 10, -4 }, { -27506, 10, -4 }, { -31556, 10, -4 }, { -13483, 10, -4 }, { -23587, 10, -4 }, { -4708, 10, -4 }, { -96, 10, -2 }, { 17918, 10, -4 }, { 9051, 10, -4 }, { -734, 10, -4 }, { 13024, 10, -4 }, { 39835, 10, -4 }, { 12946, 10, -4 }, { -4149, 10, -4 }, { 19347, 10, -4 }, { -23507, 10, -4 }, { -9618, 10, -4 }, { 38544, 10, -4 }, { 38543, 10, -4 }, { 50166, 10, -4 } }, y { { -4325, 10, -4 }, { 17028, 10, -4 }, { -4547, 10, -4 }, { -21644, 10, -4 }, { 5125, 10, -4 }, { -10564, 10, -4 }, { 2499, 10, -4 }, { -2091, 10, -4 }, { -1286, 10, -3 }, { 13267, 10, -4 }, { 10972, 10, -4 }, { 7141, 10, -4 }, { -23014, 10, -4 }, { 23588, 10, -4 }, { 19786, 10, -4 }, { -20536, 10, -4 }, { -30998, 10, -4 }, { 13109, 10, -4 }, { 13102, 10, -4 }, { 3513, 10, -4 } }, z { { 3, 10, -4 }, { 6, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -1, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { -5, 10, -4 }, { -2, 10, -4 }, { 8, 10, -4 }, { 6, 10, -4 }, { 9092, 10, -4 }, { -9099, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00014D3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 584143, 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 { 35602, 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 { "12032990 46 18410864256379725406", "13380535 76 18411698781452574598", "14325111 11 18410856529743979460", "14993402 34 18407758135946713004", "15775835 57 18335704901268967769", "16945 1 18410575106148510374", "193761 8 17834113430506369444", "20871998 184 18200880698122523199", "21040471 1 18410573972340421763", "21501502 16 18122065565839152324", "23235685 24 18412538791150752620", "23402539 116 18342447175732994519", "23402655 69 18196637516123080005", "23463225 33 18334853871164476754", "23552423 10 18044374065751813390", "23559900 14 18343585128014284732", "2748010 2 18121503457609559439", "5084963 1 18273495688973956857", "528886 8 18411131407487302376", "53812653 166 18342172241590711312", "6333449 129 18341610455684034326" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21938, 10, -2 }, { 505, 10, -2 }, { 174, 10, -2 }, { 58, 10, -2 }, { 224, 10, -2 }, { 3, 10, -1 }, { 0, 10, 0 }, { -109, 10, -2 }, { 0, 10, 0 }, { -81, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { 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 { 459682, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1245, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.28", "13 0.15", "14 0.15", "15 0.15", "16 0.4", "17 0.4", "2 -0.52", "3 -0.52", "4 -0.9", "5 0.91", "6 0.1", "7 0.13", "8 0.08", "9 -0.15" } }, { 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 { 2, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 12, 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 } }