PC-Compounds ::= { { id { id cid 5955 }, 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, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 4, value 1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 4, 5, 5, 7, 12, 8, 7, 8, 9, 10, 11, 13, 15, 14, 16, 12, 17, 18, 14, 19, 20 }, order { single, single, double, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, double, 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 { { -23882, 10, -4 }, { 34976, 10, -4 }, { 25707, 10, -4 }, { -12775, 10, -4 }, { 24881, 10, -4 }, { 205, 10, -4 }, { -12288, 10, -4 }, { 11958, 10, -4 }, { 402, 10, -4 }, { -24206, 10, -4 }, { 1135, 10, -3 }, { -1012, 10, -4 }, { -11527, 10, -4 }, { -23789, 10, -4 }, { 8804, 10, -4 }, { -33917, 10, -4 }, { 20208, 10, -4 }, { -2254, 10, -4 }, { -11287, 10, -4 }, { -33034, 10, -4 } }, y { { 22644, 10, -4 }, { 4709, 10, -4 }, { -1519, 10, -3 }, { 16298, 10, -4 }, { -2697, 10, -4 }, { -4289, 10, -4 }, { 2346, 10, -4 }, { 3323, 10, -4 }, { -18324, 10, -4 }, { -5026, 10, -4 }, { 17214, 10, -4 }, { 23541, 10, -4 }, { -25589, 10, -4 }, { -1896, 10, -3 }, { -25044, 10, -4 }, { -15, 10, -3 }, { 23505, 10, -4 }, { 34276, 10, -4 }, { -36454, 10, -4 }, { -24664, 10, -4 } }, z { { -8, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 6, 10, -4 }, { -2, 10, -4 }, { -1, 10, -3 }, { 1, 10, -3 }, { 0, 10, 0 }, { -2, 10, -4 }, { -8, 10, -4 }, { 5, 10, -4 }, { -26, 10, -4 }, { 15, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { -16, 10, -4 }, { 7, 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 "0000174300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 579302, 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 { 30556, 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 { "10967382 1 18194401091489856423", "11206711 2 18409730685518601445", "12423570 1 10970799092432929339", "12524768 44 18050000301031981139", "13140716 1 18050287273434884314", "13380535 76 18122900924293769479", "15001771 113 18266745877174654793", "16945 1 18338517563639608007", "17990270 104 17544752786476722155", "193761 8 18266459995498545601", "20510252 161 18272089370409940960", "20645476 183 17825414923620736670", "20645477 70 17112115899351135031", "20871998 184 18272934950728440958", "21501502 16 18194688282962809356", "22802520 49 17985843544290742662", "2334 1 18338798918410105314", "23526114 1 16681193609605778486", "23552423 10 17831298672149367375", "23559900 14 18199187279540721342", "241688 4 18194119839935822099", "2748010 2 18267027154461557071", "66348 1 18410570678126944459", "7364860 26 17621321663780334872", "81228 2 18409167735575755441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26054, 10, -2 }, { 383, 10, -2 }, { 291, 10, -2 }, { 58, 10, -2 }, { 144, 10, -2 }, { 95, 10, -2 }, { 0, 10, 0 }, { -137, 10, -2 }, { 0, 10, 0 }, { -76, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { -1, 10, -2 }, { 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 { 574242, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1399, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.75", "10 -0.15", "11 -0.15", "12 -0.06", "13 -0.15", "14 -0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.52", "20 0.15", "3 -0.52", "4 0.57", "5 0.91", "7 0.09", "8 0.13", "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 { 1, 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 { "6", "1 1 anion", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "6 4 6 7 8 11 12 rings", "6 6 7 9 10 13 14 rings" } } }, count { heavy-atom 14, 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 } } }