PC-Compounds ::= { { id { id cid 12374 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8 }, aid2 { 7, 21, 8, 22, 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 } }, 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 }, conformers { { x { { 42994, 10, -4 }, { -42994, 10, -4 }, { 6164, 10, -4 }, { -6163, 10, -4 }, { 19063, 10, -4 }, { -19063, 10, -4 }, { 3138, 10, -3 }, { -31379, 10, -4 }, { 5896, 10, -4 }, { 5986, 10, -4 }, { -5983, 10, -4 }, { -5898, 10, -4 }, { 19415, 10, -4 }, { 19301, 10, -4 }, { -19415, 10, -4 }, { -19303, 10, -4 }, { 31521, 10, -4 }, { 31796, 10, -4 }, { -3152, 10, -3 }, { -31791, 10, -4 }, { 42947, 10, -4 }, { -42947, 10, -4 } }, y { { 2896, 10, -4 }, { -2893, 10, -4 }, { -4529, 10, -4 }, { 4527, 10, -4 }, { 3644, 10, -4 }, { -3645, 10, -4 }, { -529, 10, -3 }, { 5291, 10, -4 }, { -11124, 10, -4 }, { -1095, 10, -3 }, { 10946, 10, -4 }, { 11125, 10, -4 }, { 9956, 10, -4 }, { 10541, 10, -4 }, { -9961, 10, -4 }, { -1054, 10, -3 }, { -11359, 10, -4 }, { -11991, 10, -4 }, { 11362, 10, -4 }, { 1199, 10, -3 }, { 8034, 10, -4 }, { -8034, 10, -4 } }, z { { -151, 10, -4 }, { -149, 10, -4 }, { 8, 10, -3 }, { 77, 10, -4 }, { 25, 10, -3 }, { 246, 10, -4 }, { -177, 10, -4 }, { -176, 10, -4 }, { 8839, 10, -4 }, { -881, 10, -3 }, { -8815, 10, -4 }, { 8835, 10, -4 }, { 9218, 10, -4 }, { -828, 10, -3 }, { 9211, 10, -4 }, { -8287, 10, -4 }, { -9281, 10, -4 }, { 8468, 10, -4 }, { -9279, 10, -4 }, { 8471, 10, -4 }, { 8104, 10, -4 }, { 8105, 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 "0000305600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 10488, 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 { 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 18410575080373399360", "14325111 11 18410573963766395882", "190213 19 15719114643005767706", "20719005 15 18410573989451777643", "21293036 1 18410573989467523936", "5460574 1 9295286144625278986" } }, { 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 }, { 788, 10, -2 }, { 77, 10, -2 }, { 59, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -8, 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 { 266097, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1014, 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, 18, 47, 34, 9, 35, 12, 25, 10, 48, 43, 16, 45, 5, 11, 21, 39, 38, 4, 28, 41, 44, 27, 13, 36, 3, 46, 22, 17, 40, 14, 7, 8, 23, 2, 33, 42, 15, 29, 32, 26, 6, 37, 19, 31, 24, 30, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.68", "2 -0.68", "21 0.4", "22 0.4", "7 0.28", "8 0.28" } }, { 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 acceptor", "1 1 donor", "1 2 acceptor", "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 } } }