PC-Compounds ::= { { id { id cid 65040 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { o, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 7, 7, 7, 8 }, aid2 { 9, 6, 9, 10, 6, 15, 16, 8, 9, 6, 7, 8, 11, 12, 13, 14 }, order { double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 27822, 10, -4 }, { 6047, 10, -4 }, { -16141, 10, -4 }, { 11912, 10, -4 }, { -11633, 10, -4 }, { -7554, 10, -4 }, { -2561, 10, -3 }, { -769, 10, -4 }, { 15925, 10, -4 }, { 8914, 10, -4 }, { -33189, 10, -4 }, { -27306, 10, -4 }, { -27305, 10, -4 }, { -4056, 10, -4 }, { -2616, 10, -3 }, { -12295, 10, -4 } }, y { { -3971, 10, -4 }, { -10559, 10, -4 }, { -18744, 10, -4 }, { 12419, 10, -4 }, { 4775, 10, -4 }, { -8078, 10, -4 }, { 10066, 10, -4 }, { 1487, 10, -3 }, { -779, 10, -4 }, { -20304, 10, -4 }, { 2193, 10, -4 }, { 16255, 10, -4 }, { 16256, 10, -4 }, { 25396, 10, -4 }, { -17409, 10, -4 }, { -28107, 10, -4 } }, z { { 0, 10, 0 }, { -4, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { 1, 10, -4 }, { -8874, 10, -4 }, { 8874, 10, -4 }, { -4, 10, -4 }, { 11, 10, -4 }, { 9, 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 "0000FE1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 226573, 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 { 35649, 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 { "15310529 11 16660646194025069692", "16714656 1 18337675204689095668", "16945 1 18410575037429157060", "18185500 45 18407758131709676834", "21040471 1 18338797810345505189", "23235685 24 18340763728498626281", "23402655 69 17906714931483914037", "23552423 10 18188209934903409718", "2748010 2 18339359798189322564", "29004967 10 18188782625647778529" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1644, 10, -1 }, { 306, 10, -2 }, { 168, 10, -2 }, { 58, 10, -2 }, { 51, 10, -2 }, { 31, 10, -2 }, { 0, 10, 0 }, { -15, 10, -2 }, { 0, 10, 0 }, { -59, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { -2, 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 { 338173, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 943, 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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.57", "10 0.37", "14 0.06", "15 0.4", "16 0.4", "2 -0.54", "3 -0.9", "4 -0.66", "5 -0.12", "6 0.21", "7 0.14", "8 0.38", "9 0.84" } }, { 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 { 0, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 4 donor", "6 2 4 5 6 8 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 9 } } }