PC-Compounds ::= { { id { id cid 16402 }, 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 }, element { n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8 }, aid2 { 7, 21, 22, 8, 23, 24, 4, 5, 9, 10, 6, 11, 12, 7, 13, 14, 8, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, single, single, single, 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, 21, 22, 23, 24 }, conformers { { x { { 43724, 10, -4 }, { -43656, 10, -4 }, { 6098, 10, -4 }, { -6327, 10, -4 }, { 19244, 10, -4 }, { -1916, 10, -3 }, { 31629, 10, -4 }, { -31553, 10, -4 }, { 5941, 10, -4 }, { 576, 10, -3 }, { -6141, 10, -4 }, { -6168, 10, -4 }, { 19593, 10, -4 }, { 19325, 10, -4 }, { -19373, 10, -4 }, { -19157, 10, -4 }, { 31795, 10, -4 }, { 31436, 10, -4 }, { -31545, 10, -4 }, { -31643, 10, -4 }, { 43787, 10, -4 }, { 51879, 10, -4 }, { -437, 10, -2 }, { -4361, 10, -3 } }, y { { 2809, 10, -4 }, { -2907, 10, -4 }, { -4287, 10, -4 }, { 4647, 10, -4 }, { 3576, 10, -4 }, { -3703, 10, -4 }, { -5353, 10, -4 }, { 5218, 10, -4 }, { -10747, 10, -4 }, { -10905, 10, -4 }, { 11053, 10, -4 }, { 11252, 10, -4 }, { 9672, 10, -4 }, { 1056, 10, -3 }, { -9934, 10, -4 }, { -10502, 10, -4 }, { -12197, 10, -4 }, { -114, 10, -2 }, { 113, 10, -2 }, { 12079, 10, -4 }, { 9009, 10, -4 }, { -3227, 10, -4 }, { -8673, 10, -4 }, { -9413, 10, -4 } }, z { { -138, 10, -4 }, { -9, 10, -4 }, { 161, 10, -4 }, { 59, 10, -4 }, { 385, 10, -4 }, { 151, 10, -4 }, { -296, 10, -4 }, { -313, 10, -4 }, { -8706, 10, -4 }, { 8904, 10, -4 }, { -884, 10, -3 }, { 8813, 10, -4 }, { 9507, 10, -4 }, { -8085, 10, -4 }, { 9182, 10, -4 }, { -8463, 10, -4 }, { 825, 10, -3 }, { -9428, 10, -4 }, { -9421, 10, -4 }, { 8224, 10, -4 }, { -8227, 10, -4 }, { -1103, 10, -4 }, { 8398, 10, -4 }, { -7857, 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 "0000401200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -7619, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "11062470 55 18410575080373392868", "14325111 11 18410573959466140842", "190213 19 15864074256017036795", "20719005 15 18410575088958072195", "21293036 1 18410011039524652136", "5460574 1 9295286144625278984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15467, 10, -2 }, { 819, 10, -2 }, { 77, 10, -2 }, { 6, 10, -1 }, { 8, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4, 10, -2 }, { -9, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 266725, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 101, 10, 0 } } } } }, 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, 19, 48, 40, 32, 14, 9, 15, 46, 34, 43, 39, 38, 22, 8, 12, 30, 29, 4, 49, 26, 18, 13, 44, 45, 3, 7, 25, 41, 21, 16, 47, 24, 5, 2, 37, 35, 11, 42, 10, 27, 6, 33, 20, 31, 23, 17, 28, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.99", "2 -0.99", "21 0.36", "22 0.36", "23 0.36", "24 0.36", "7 0.27", "8 0.27" } }, { 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 { 5, 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 cation", "1 1 donor", "1 2 cation", "1 2 donor", "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 } } }