PC-Compound ::= { id { id cid 23502 }, 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 { c, c, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8 }, aid2 { 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 7, 20, 21, 8, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { -14127, 10, -4 }, { 289, 10, -4 }, { -15688, 10, -4 }, { -23868, 10, -4 }, { -17893, 10, -4 }, { 11421, 10, -4 }, { 24804, 10, -4 }, { 35062, 10, -4 }, { 2439, 10, -4 }, { 685, 10, -4 }, { -12685, 10, -4 }, { -26103, 10, -4 }, { -9621, 10, -4 }, { -23246, 10, -4 }, { -34242, 10, -4 }, { -21634, 10, -4 }, { -16345, 10, -4 }, { -28437, 10, -4 }, { -11984, 10, -4 }, { 9666, 10, -4 }, { 11558, 10, -4 }, { 26167, 10, -4 }, { 44502, 10, -4 }, { 34248, 10, -4 } }, y { { 44, 10, -3 }, { 968, 10, -4 }, { 9913, 10, -4 }, { 495, 10, -3 }, { -13838, 10, -4 }, { -356, 10, -3 }, { -3232, 10, -4 }, { 4358, 10, -4 }, { 1123, 10, -3 }, { -5249, 10, -4 }, { 20123, 10, -4 }, { 10279, 10, -4 }, { 669, 10, -3 }, { -1625, 10, -4 }, { 4805, 10, -4 }, { 15152, 10, -4 }, { -20957, 10, -4 }, { -14408, 10, -4 }, { -17208, 10, -4 }, { -1384, 10, -3 }, { 2769, 10, -4 }, { -9687, 10, -4 }, { 4091, 10, -4 }, { 10929, 10, -4 } }, z { { 155, 10, -4 }, { 5897, 10, -4 }, { -11856, 10, -4 }, { 11219, 10, -4 }, { -413, 10, -3 }, { -3639, 10, -4 }, { 318, 10, -3 }, { -826, 10, -4 }, { 9195, 10, -4 }, { 14955, 10, -4 }, { -925, 10, -3 }, { -15257, 10, -4 }, { -20381, 10, -4 }, { 19964, 10, -4 }, { 769, 10, -3 }, { 14539, 10, -4 }, { 4054, 10, -4 }, { -7073, 10, -4 }, { -12708, 10, -4 }, { -6977, 10, -4 }, { -12578, 10, -4 }, { 11819, 10, -4 }, { 4506, 10, -4 }, { -9413, 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 "00005BCE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 130708, 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 { 15261, 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 { "12932764 1 18260828189946248042", "13024252 1 16153425047824373295", "14325111 11 17917996087902659770", "14390081 3 17749102275518110380", "15310529 11 17895191073790733042", "23235685 24 17917712370383263026", "23235687 12 18410299128925104644", "29004967 10 17313110734890459946", "3248919 1 17846210043066532926", "369184 2 17967248684960940370", "5084963 1 18337946900135900202", "5460574 1 15698282196568829322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16464, 10, -2 }, { 475, 10, -2 }, { 106, 10, -2 }, { 104, 10, -2 }, { 423, 10, -2 }, { 19, 10, -2 }, { 2, 10, -2 }, { -48, 10, -2 }, { -33, 10, -2 }, { -56, 10, -2 }, { 21, 10, -2 }, { -63, 10, -2 }, { -22, 10, -2 }, { -9, 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 { 295485, 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 { 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 "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "6", "22 0.15", "23 0.15", "24 0.15", "6 0.14", "7 -0.29", "8 -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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "3", "1 8 hydrophobe", "4 1 2 6 7 hydrophobe", "4 1 3 4 5 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 } }