PC-Compounds ::= { { id { id cid 5463880 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 }, { aid 7, value 1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 10, 10, 11, 11, 12, 13, 14, 14 }, aid2 { 13, 6, 6, 7, 7, 10, 11, 9, 15, 12, 13, 12, 14, 16, 15, 15, 17 }, order { single, single, double, single, double, single, single, triple, single, double, single, single, double, 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 }, conformers { { x { { -24909, 10, -4 }, { -1433, 10, -3 }, { -30585, 10, -4 }, { 36887, 10, -4 }, { 31305, 10, -4 }, { -1843, 10, -3 }, { 28216, 10, -4 }, { -5824, 10, -4 }, { -8289, 10, -4 }, { -8827, 10, -4 }, { 14483, 10, -4 }, { 4663, 10, -4 }, { -12496, 10, -4 }, { 10812, 10, -4 }, { -2677, 10, -4 }, { 7629, 10, -4 }, { 1827, 10, -3 } }, y { { -8483, 10, -4 }, { 30732, 10, -4 }, { 15978, 10, -4 }, { -3474, 10, -4 }, { 17757, 10, -4 }, { 18919, 10, -4 }, { 5595, 10, -4 }, { -28522, 10, -4 }, { -39101, 10, -4 }, { 8339, 10, -4 }, { 1984, 10, -4 }, { 1189, 10, -3 }, { -5117, 10, -4 }, { -11473, 10, -4 }, { -15024, 10, -4 }, { 22353, 10, -4 }, { -19393, 10, -4 } }, z { { -1, 10, -4 }, { -1, 10, -4 }, { -6, 10, -4 }, { -6, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -4 }, { -5, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { 4, 10, -4 }, { 1, 10, -4 }, { 6, 10, -4 }, { 5, 10, -4 }, { 3, 10, -4 }, { 5, 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 "00535F4800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 587233, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35686, 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 { "1 1 18122626046086047846", "10967382 1 18266460004014172453", "13380535 76 18264205803487842155", "14648413 74 17616537259486596641", "15042514 8 18336829800512182402", "16945 1 18338799038837942694", "17990270 104 17472416552419859425", "193761 8 18050568435158615207", "20510252 161 18343303682021294112", "20645476 183 18115329799078845814", "20871998 184 17984992754113563430", "21524375 3 18200307710788072989", "2334 1 18410575058898556385", "23402539 116 18271234040774180687", "23552423 10 17907857297687901925", "23559900 14 18271812290460984614", "241688 4 17906451387066450035", "257057 1 17762892564880664486", "2748010 2 18337399231491599287", "3071541 12 17547293306903125140", "3071541 250 17184481351979581518", "43471831 8 18264204712513797795", "54173680 148 18193839464439538578", "7364860 26 17763181345543848711", "81228 2 18196643218989816035" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25942, 10, -2 }, { 409, 10, -2 }, { 358, 10, -2 }, { 56, 10, -2 }, { 298, 10, -2 }, { 224, 10, -2 }, { 0, 10, 0 }, { -198, 10, -2 }, { 0, 10, 0 }, { -221, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 "2012.11.26" }, value fval { 557787, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 143, 10, 0 } } } } }, 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 "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 { "17", "1 -0.83", "10 0.13", "11 0.13", "12 -0.15", "13 -0.17", "14 -0.15", "15 0.14", "16 0.15", "17 0.15", "2 -0.52", "3 -0.52", "4 -0.52", "5 -0.52", "6 0.91", "7 0.91", "8 1.35", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "7", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 } } }