PC-Compounds ::= { { id { id cid 4994 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, element { o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12 }, aid2 { 7, 8, 7, 12, 23, 5, 6, 7, 8, 9, 13, 14, 10, 15, 16, 11, 17, 18, 19, 20, 21, 22, 12, 24, 25 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 23, 24, 25 }, conformers { { x { { 13246, 10, -4 }, { -5866, 10, -4 }, { -6415, 10, -4 }, { 4503, 10, -4 }, { 18437, 10, -4 }, { 1754, 10, -4 }, { 4379, 10, -4 }, { -5926, 10, -4 }, { 21259, 10, -4 }, { -12255, 10, -4 }, { -16751, 10, -4 }, { -16363, 10, -4 }, { 19286, 10, -4 }, { 26218, 10, -4 }, { 8961, 10, -4 }, { 2913, 10, -4 }, { 14292, 10, -4 }, { 20975, 10, -4 }, { 31309, 10, -4 }, { -14068, 10, -4 }, { -20004, 10, -4 }, { -13705, 10, -4 }, { -6975, 10, -4 }, { -24715, 10, -4 }, { -24087, 10, -4 } }, y { { 20543, 10, -4 }, { -23419, 10, -4 }, { 1567, 10, -3 }, { -1784, 10, -4 }, { -7819, 10, -4 }, { -573, 10, -4 }, { 1238, 10, -3 }, { -11345, 10, -4 }, { -9511, 10, -4 }, { 4529, 10, -4 }, { -5777, 10, -4 }, { 7107, 10, -4 }, { -17605, 10, -4 }, { -1465, 10, -4 }, { 6228, 10, -4 }, { -10309, 10, -4 }, { -16429, 10, -4 }, { -3, 10, -4 }, { -1366, 10, -3 }, { 1438, 10, -3 }, { -2389, 10, -4 }, { 5643, 10, -4 }, { 25173, 10, -4 }, { -12328, 10, -4 }, { 11505, 10, -4 } }, z { { 949, 10, -4 }, { 809, 10, -4 }, { -9541, 10, -4 }, { 4177, 10, -4 }, { 187, 10, -3 }, { 19244, 10, -4 }, { -1649, 10, -4 }, { -1579, 10, -4 }, { -12901, 10, -4 }, { 21823, 10, -4 }, { -993, 10, -3 }, { -13272, 10, -4 }, { 6763, 10, -4 }, { 6283, 10, -4 }, { 23959, 10, -4 }, { 24175, 10, -4 }, { -17729, 10, -4 }, { -18308, 10, -4 }, { -14249, 10, -4 }, { 17437, 10, -4 }, { 18409, 10, -4 }, { 32633, 10, -4 }, { -13096, 10, -4 }, { -13234, 10, -4 }, { -19476, 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 "0000138200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 265066, 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 { 30446, 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 { "10702982 57 15739736224208441821", "12423570 1 8097173818900830097", "13024252 1 10086777187993717854", "137420 1 14720993019870389174", "15557651 10 12108351361371501134", "16945 1 12325657684027891470", "21922407 69 15214410128702840029", "5084963 1 17183343361750389024" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23023, 10, -2 }, { 218, 10, -2 }, { 186, 10, -2 }, { 181, 10, -2 }, { 92, 10, -2 }, { 5, 10, -2 }, { 12, 10, -2 }, { -57, 10, -2 }, { -44, 10, -2 }, { -22, 10, -2 }, { 29, 10, -2 }, { -51, 10, -2 }, { 45, 10, -2 }, { -38, 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 { 472807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1317, 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, 4, 3, 2 } } } } }, 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 -0.57", "11 -0.14", "12 -0.04", "2 -0.57", "23 0.37", "24 0.15", "25 0.15", "3 -0.54", "4 0.12", "7 0.57", "8 0.49" } }, { 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 { 24, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 3 donor", "1 9 hydrophobe", "6 3 4 7 8 11 12 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 4 } } }