PC-Compounds ::= { { id { id cid 8892 }, 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, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 8, 20, 8, 4, 5, 9, 10, 6, 11, 12, 7, 13, 14, 8, 15, 16, 17, 18, 19 }, order { single, single, double, single, single, single, single, single, single, single, single, 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, 19, 20 }, conformers { { x { { -32967, 10, -4 }, { -23932, 10, -4 }, { 16149, 10, -4 }, { 2555, 10, -4 }, { 28382, 10, -4 }, { -9281, 10, -4 }, { 41612, 10, -4 }, { -22518, 10, -4 }, { 16604, 10, -4 }, { 16785, 10, -4 }, { 215, 10, -3 }, { 1695, 10, -4 }, { 27898, 10, -4 }, { 28086, 10, -4 }, { -8961, 10, -4 }, { -8789, 10, -4 }, { 49978, 10, -4 }, { 42401, 10, -4 }, { 42603, 10, -4 }, { -41595, 10, -4 } }, y { { -812, 10, -3 }, { 12715, 10, -4 }, { -4084, 10, -4 }, { 2939, 10, -4 }, { 5101, 10, -4 }, { -6729, 10, -4 }, { -2389, 10, -4 }, { 567, 10, -4 }, { -10107, 10, -4 }, { -11153, 10, -4 }, { 9254, 10, -4 }, { 9722, 10, -4 }, { 11305, 10, -4 }, { 11936, 10, -4 }, { -12882, 10, -4 }, { -1326, 10, -3 }, { 4659, 10, -4 }, { -9026, 10, -4 }, { -8444, 10, -4 }, { -3453, 10, -4 } }, z { { -124, 10, -4 }, { -111, 10, -4 }, { -382, 10, -4 }, { 223, 10, -4 }, { 79, 10, -4 }, { 333, 10, -4 }, { -11, 10, -4 }, { -8, 10, -4 }, { -9545, 10, -4 }, { 799, 10, -3 }, { 9189, 10, -4 }, { -8361, 10, -4 }, { 9106, 10, -4 }, { -8488, 10, -4 }, { 9389, 10, -4 }, { -845, 10, -3 }, { 317, 10, -4 }, { 8657, 10, -4 }, { -9075, 10, -4 }, { -315, 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 "000022BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1252, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11062470 55 10952052255886214354", "12932764 1 17274811459144949918", "14325111 11 18410575076400243906", "14390081 3 18412823581736766304", "190213 19 17530964696216466674", "3248919 1 17167871854441960130", "5460574 1 9223234048150823146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1529, 10, -1 }, { 671, 10, -2 }, { 95, 10, -2 }, { 59, 10, -2 }, { 313, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -25, 10, -2 }, { -3, 10, -2 }, { -47, 10, -2 }, { 0, 10, 0 }, { 7, 10, -2 }, { -1, 10, -2 }, { 1, 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 { 272817, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 993, 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, 25, 23, 4, 26, 2, 15, 5, 24, 22, 13, 11, 9, 21, 6, 16, 17, 12, 20, 10, 8, 19, 3, 18, 14, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "2 -0.57", "20 0.5", "6 0.06", "8 0.66" } }, { 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 { 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 7 hydrophobe", "3 1 2 8 anion", "4 3 4 5 6 hydrophobe" } } }, count { heavy-atom 8, 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 } } }