PC-Compounds ::= { { id { id cid 8058 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { c, c, c, c, c, c, 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 }, aid2 { 2, 3, 7, 8, 4, 9, 10, 5, 11, 12, 6, 13, 14, 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 } }, 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 { { 6558, 10, -4 }, { -6558, 10, -4 }, { 18649, 10, -4 }, { -1865, 10, -3 }, { 31709, 10, -4 }, { -31709, 10, -4 }, { 684, 10, -3 }, { 7045, 10, -4 }, { -693, 10, -3 }, { -6952, 10, -4 }, { 18337, 10, -4 }, { 18334, 10, -4 }, { -18442, 10, -4 }, { -18234, 10, -4 }, { 32485, 10, -4 }, { 40222, 10, -4 }, { 32483, 10, -4 }, { -32373, 10, -4 }, { -32592, 10, -4 }, { -40221, 10, -4 } }, y { { 3935, 10, -4 }, { -3932, 10, -4 }, { -5413, 10, -4 }, { 5414, 10, -4 }, { 2369, 10, -4 }, { -2372, 10, -4 }, { 10388, 10, -4 }, { 10489, 10, -4 }, { -10225, 10, -4 }, { -10642, 10, -4 }, { -12015, 10, -4 }, { -11803, 10, -4 }, { 11983, 10, -4 }, { 11837, 10, -4 }, { 8856, 10, -4 }, { -451, 10, -3 }, { 8607, 10, -4 }, { -8791, 10, -4 }, { -8681, 10, -4 }, { 4505, 10, -4 } }, z { { 1, 10, -4 }, { 227, 10, -4 }, { -114, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -115, 10, -4 }, { -8865, 10, -4 }, { 8783, 10, -4 }, { 9203, 10, -4 }, { -8441, 10, -4 }, { 8633, 10, -4 }, { -9015, 10, -4 }, { 8775, 10, -4 }, { -8874, 10, -4 }, { -8784, 10, -4 }, { -96, 10, -4 }, { 8961, 10, -4 }, { -8958, 10, -4 }, { 8788, 10, -4 }, { -263, 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 "00001F7A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -54594, 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 { 15224, 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 16298385764304614469", "12932764 1 15769766923204590733", "14325111 11 18410575063219962403", "14390081 3 18341891891990397064", "16714656 1 18410292506074945605", "29004967 10 16588030086792901056", "5460574 1 9223230745315639296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 12348, 10, -2 }, { 527, 10, -2 }, { 78, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 206464, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 852, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 12, 11, 6, 5, 9, 7, 8, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 5 hydrophobe", "1 6 hydrophobe", "4 1 2 3 4 hydrophobe" } } }, count { heavy-atom 6, 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 } } }