PC-Compounds ::= { { id { id cid 10026 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8 }, aid2 { 3, 7, 3, 5, 6, 9, 10, 7, 11, 12, 8, 13, 14, 15, 16, 17, 18, 19 }, order { single, single, double, 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 }, conformers { { x { { 18668, 10, -4 }, { 41376, 10, -4 }, { 30162, 10, -4 }, { -1817, 10, -3 }, { -5263, 10, -4 }, { -30477, 10, -4 }, { 7047, 10, -4 }, { -43344, 10, -4 }, { -18505, 10, -4 }, { -18304, 10, -4 }, { -4919, 10, -4 }, { -4977, 10, -4 }, { -30535, 10, -4 }, { -30101, 10, -4 }, { 6905, 10, -4 }, { 7088, 10, -4 }, { -43743, 10, -4 }, { -44188, 10, -4 }, { -52015, 10, -4 } }, y { { 363, 10, -3 }, { 2503, 10, -4 }, { -4759, 10, -4 }, { -3753, 10, -4 }, { 4408, 10, -4 }, { 5304, 10, -4 }, { -4544, 10, -4 }, { -2789, 10, -4 }, { -10109, 10, -4 }, { -10417, 10, -4 }, { 1099, 10, -3 }, { 1104, 10, -3 }, { 11823, 10, -4 }, { 11788, 10, -4 }, { -10957, 10, -4 }, { -10896, 10, -4 }, { -9167, 10, -4 }, { -9171, 10, -4 }, { 3885, 10, -4 } }, z { { 1, 10, -3 }, { -234, 10, -4 }, { -83, 10, -4 }, { 284, 10, -4 }, { 268, 10, -4 }, { -43, 10, -4 }, { 168, 10, -4 }, { -37, 10, -3 }, { 9217, 10, -4 }, { -8427, 10, -4 }, { 904, 10, -3 }, { -8469, 10, -4 }, { 8769, 10, -4 }, { -8875, 10, -4 }, { -8738, 10, -4 }, { 9118, 10, -4 }, { -9257, 10, -4 }, { 8483, 10, -4 }, { -587, 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 "0000272A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -2528, 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 { 5074, 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 18410293609696930753", "12932764 1 15625647320208322659", "14325111 11 18410855434427040235", "20719005 15 18410575088973928931", "5460574 1 9151172056588539089" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14792, 10, -2 }, { 795, 10, -2 }, { 75, 10, -2 }, { 58, 10, -2 }, { 17, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 8, 10, -2 }, { 14, 10, -2 }, { -14, 10, -2 }, { 0, 10, 0 }, { -12, 10, -2 }, { 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 { 255195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 992, 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, 78, 56, 8, 47, 50, 16, 55, 17, 18, 13, 66, 19, 61, 81, 46, 15, 60, 70, 2, 14, 57, 73, 48, 33, 22, 45, 42, 35, 9, 23, 12, 5, 43, 44, 7, 51, 63, 29, 39, 34, 10, 68, 32, 26, 80, 6, 37, 67, 27, 54, 79, 11, 59, 65, 53, 74, 3, 38, 24, 77, 76, 21, 31, 72, 28, 58, 64, 62, 69, 25, 82, 52, 41, 75, 40, 71, 36, 20, 30, 49, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.09", "2 -0.3", "3 0.12", "7 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 { "1", "1 8 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 } } }