PC-Compounds ::= { { id { id cid 64950 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, n, n, 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, 4, 6, 6, 7, 8, 8, 9, 9, 9, 10 }, aid2 { 5, 5, 9, 13, 7, 10, 5, 6, 7, 8, 11, 12, 10, 14, 15, 16, 17, 18 }, order { double, single, single, single, single, double, single, single, double, double, 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 }, conformers { { x { { 17932, 10, -4 }, { 21461, 10, -4 }, { -19795, 10, -4 }, { -1075, 10, -4 }, { 13285, 10, -4 }, { -9767, 10, -4 }, { -6542, 10, -4 }, { -23468, 10, -4 }, { 35902, 10, -4 }, { -27934, 10, -4 }, { -6052, 10, -4 }, { -52, 10, -3 }, { 17293, 10, -4 }, { -30431, 10, -4 }, { 39784, 10, -4 }, { 39158, 10, -4 }, { 39494, 10, -4 }, { -38526, 10, -4 } }, y { { -14754, 10, -4 }, { 7247, 10, -4 }, { 13694, 10, -4 }, { -154, 10, -3 }, { -3638, 10, -4 }, { -12112, 10, -4 }, { 11058, 10, -4 }, { -9797, 10, -4 }, { 6671, 10, -4 }, { 317, 10, -3 }, { -22204, 10, -4 }, { 19803, 10, -4 }, { 15894, 10, -4 }, { -17883, 10, -4 }, { 16578, 10, -4 }, { 3831, 10, -4 }, { -683, 10, -4 }, { 5503, 10, -4 } }, z { { 4166, 10, -4 }, { -2252, 10, -4 }, { 1832, 10, -4 }, { 429, 10, -4 }, { 1039, 10, -4 }, { -2022, 10, -4 }, { 2272, 10, -4 }, { -2549, 10, -4 }, { -2344, 10, -4 }, { -572, 10, -4 }, { -3583, 10, -4 }, { 4503, 10, -4 }, { -5533, 10, -4 }, { -4457, 10, -4 }, { 128, 10, -4 }, { -12381, 10, -4 }, { 4897, 10, -4 }, { -888, 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 "0000FDB600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 232459, 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 { 20297, 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 { "12897270 3 18412544348790876500", "12932764 1 17632850945135527522", "13024252 1 17967252035409996999", "14325111 11 18411419488234522900", "14390081 3 18413387652782153376", "15775835 57 18410017606514115824", "16945 1 18339917220683195297", "20871998 184 18059298785153613415", "21040471 1 18199182889207938139", "23552423 10 18336262323615608699", "29004967 10 16008750186543919607", "369184 2 15936403459602644233", "5084963 1 18127684933582437555", "7364860 26 18270679749775631486" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18996, 10, -2 }, { 472, 10, -2 }, { 142, 10, -2 }, { 63, 10, -2 }, { 276, 10, -2 }, { 8, 10, -2 }, { 1, 10, -2 }, { -75, 10, -2 }, { 43, 10, -2 }, { -27, 10, -2 }, { -8, 10, -2 }, { 2, 10, -2 }, { 2, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 390658, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1091, 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, 6, 4, 5, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.57", "10 0.16", "11 0.15", "12 0.15", "13 0.37", "14 0.15", "18 0.15", "2 -0.73", "3 -0.62", "4 0.09", "5 0.54", "6 -0.15", "7 0.16", "8 -0.15", "9 0.3" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 3 4 6 7 8 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 2 } } }