PC-Compounds ::= { { id { id cid 11519 }, 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, 26 }, element { c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 2, 4, 5, 9, 3, 10, 11, 6, 12, 13, 7, 14, 15, 16, 17, 18, 8, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 4, bottom 5, below 9, 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, 19, 20, 21, 22, 23, 24, 25, 26 }, conformers { { x { { 11166, 10, -4 }, { -1957, 10, -4 }, { -14596, 10, -4 }, { 23039, 10, -4 }, { 12827, 10, -4 }, { -27216, 10, -4 }, { 36542, 10, -4 }, { -39805, 10, -4 }, { 10836, 10, -4 }, { -1947, 10, -4 }, { -2331, 10, -4 }, { -14881, 10, -4 }, { -14499, 10, -4 }, { 21455, 10, -4 }, { 23393, 10, -4 }, { 21969, 10, -4 }, { 13236, 10, -4 }, { 459, 10, -3 }, { -27083, 10, -4 }, { -27477, 10, -4 }, { 39555, 10, -4 }, { 44261, 10, -4 }, { 36357, 10, -4 }, { -4, 10, 0 }, { -40424, 10, -4 }, { -48696, 10, -4 } }, y { { 1305, 10, -4 }, { -5092, 10, -4 }, { 2049, 10, -4 }, { -7634, 10, -4 }, { 15627, 10, -4 }, { -5204, 10, -4 }, { -2655, 10, -4 }, { 1603, 10, -4 }, { 1663, 10, -4 }, { -5331, 10, -4 }, { -15533, 10, -4 }, { 1233, 10, -3 }, { 2565, 10, -4 }, { -17739, 10, -4 }, { -8561, 10, -4 }, { 20243, 10, -4 }, { 15855, 10, -4 }, { 22054, 10, -4 }, { -15586, 10, -4 }, { -5489, 10, -4 }, { 657, 10, -3 }, { -10149, 10, -4 }, { -854, 10, -4 }, { 1748, 10, -4 }, { 11927, 10, -4 }, { -3744, 10, -4 } }, z { { 229, 10, -3 }, { -2757, 10, -4 }, { 214, 10, -3 }, { -1877, 10, -4 }, { -2882, 10, -4 }, { -2569, 10, -4 }, { 3087, 10, -4 }, { 2568, 10, -4 }, { 13258, 10, -4 }, { -1373, 10, -3 }, { 609, 10, -4 }, { -1619, 10, -4 }, { 13093, 10, -4 }, { 2092, 10, -4 }, { -12802, 10, -4 }, { 967, 10, -4 }, { -13823, 10, -4 }, { 352, 10, -4 }, { 948, 10, -4 }, { -13525, 10, -4 }, { -1958, 10, -4 }, { 1042, 10, -4 }, { 1388, 10, -3 }, { 13513, 10, -4 }, { -102, 10, -3 }, { -917, 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 "00002CFF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 11946, 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 { 20335, 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 { "10219947 1 18272370862777374094", "11062470 55 15841550769028141587", "12932764 1 17023170661313074619", "14325111 11 18339924917428171935", "18342897 14 18335703827537719273", "29004967 10 18335422348735390378", "3248919 1 17131847490150934087", "5460574 1 8935000373474855534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 16464, 10, -2 }, { 649, 10, -2 }, { 108, 10, -2 }, { 68, 10, -2 }, { 273, 10, -2 }, { 39, 10, -2 }, { 0, 10, 0 }, { -72, 10, -2 }, { -69, 10, -2 }, { -48, 10, -2 }, { 11, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { -14, 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 { 285316, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1111, 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 "2012.02.08" }, value ivec { 1, 43, 40, 6, 41, 19, 21, 39, 24, 14, 28, 31, 30, 44, 9, 13, 5, 17, 20, 25, 3, 15, 26, 12, 38, 18, 36, 16, 2, 27, 33, 4, 32, 11, 10, 42, 22, 29, 7, 35, 8, 23, 37, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 4, 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 5 hydrophobe", "1 7 hydrophobe", "1 8 hydrophobe", "5 1 2 3 4 6 hydrophobe" } } }, count { heavy-atom 8, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }