PC-Compounds ::= { { id { id cid 10393 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9 }, aid2 { 5, 19, 10, 20, 4, 5, 11, 12, 6, 7, 13, 14, 8, 15, 9, 16, 10, 17, 10, 18 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -28554, 10, -4 }, { 34023, 10, -4 }, { -20414, 10, -4 }, { -6028, 10, -4 }, { -29646, 10, -4 }, { 1844, 10, -4 }, { -44, 10, -3 }, { 15304, 10, -4 }, { 1302, 10, -3 }, { 20891, 10, -4 }, { -23357, 10, -4 }, { -21845, 10, -4 }, { -40044, 10, -4 }, { -26977, 10, -4 }, { -2397, 10, -4 }, { -6451, 10, -4 }, { 21327, 10, -4 }, { 17316, 10, -4 }, { -34568, 10, -4 }, { 37929, 10, -4 } }, y { { -10795, 10, -4 }, { -3417, 10, -4 }, { 5562, 10, -4 }, { 3189, 10, -4 }, { 2848, 10, -4 }, { 13583, 10, -4 }, { -9428, 10, -4 }, { 11361, 10, -4 }, { -11649, 10, -4 }, { -1255, 10, -4 }, { -862, 10, -4 }, { 15883, 10, -4 }, { 4858, 10, -4 }, { 9113, 10, -4 }, { 23452, 10, -4 }, { -17617, 10, -4 }, { 19541, 10, -4 }, { -21498, 10, -4 }, { -1212, 10, -3 }, { 4849, 10, -4 } }, z { { 8205, 10, -4 }, { 4226, 10, -4 }, { -7567, 10, -4 }, { -4447, 10, -4 }, { 4351, 10, -4 }, { 508, 10, -4 }, { -6491, 10, -4 }, { 3418, 10, -4 }, { -3579, 10, -4 }, { 1375, 10, -4 }, { -15969, 10, -4 }, { -11001, 10, -4 }, { 1587, 10, -4 }, { 12926, 10, -4 }, { 2161, 10, -4 }, { -10355, 10, -4 }, { 7278, 10, -4 }, { -5191, 10, -4 }, { 1573, 10, -3 }, { 7549, 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 "0000289900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 202679, 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 { 20297, 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 { "10219947 1 18201717340650613588", "10857977 72 18335134302089419185", "11769659 78 16805591534981340490", "12032990 46 18341336595974691350", "12932764 1 15791723096864853397", "14128692 85 13768220418741297257", "14390081 3 11312058734019403587", "15775835 57 16128378142878897811", "16945 1 18201994421981366516", "20201158 50 18335983090917489387", "21040471 1 18200020893156882812", "23235685 24 18201994426334316932", "23402655 69 17983836914596803965", "29004967 10 18411700950220817129", "5084963 1 18187081780017605773" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19406, 10, -2 }, { 44, 10, -1 }, { 132, 10, -2 }, { 83, 10, -2 }, { 66, 10, -2 }, { 5, 10, -2 }, { 2, 10, -2 }, { -51, 10, -2 }, { -117, 10, -2 }, { -15, 10, -2 }, { -1, 10, -2 }, { 32, 10, -2 }, { -6, 10, -2 }, { 32, 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 { 396942, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1126, 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 "2010.05.05" }, value ivec { 1, 5, 4, 3, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "10 0.08", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.4", "2 -0.53", "20 0.45", "3 0.14", "4 -0.14", "5 0.28", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "4", "1 1 acceptor", "1 1 donor", "1 2 donor", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 10, 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 2 } } }