PC-Compounds ::= { { id { id cid 5060182 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 14, 14, 14 }, aid2 { 11, 6, 6, 7, 7, 9, 10, 11, 12, 14, 11, 13, 12, 13, 15, 16, 17, 18, 19 }, order { single, single, double, single, double, single, single, single, double, single, double, single, single, double, 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 { { 23803, 10, -4 }, { 18455, 10, -4 }, { 32636, 10, -4 }, { -36803, 10, -4 }, { -28488, 10, -4 }, { 20972, 10, -4 }, { -2702, 10, -3 }, { 906, 10, -4 }, { 10065, 10, -4 }, { -13876, 10, -4 }, { 1194, 10, -3 }, { -12002, 10, -4 }, { -2844, 10, -4 }, { 2255, 10, -4 }, { -20501, 10, -4 }, { -4415, 10, -4 }, { 7585, 10, -4 }, { 7593, 10, -4 }, { -7491, 10, -4 } }, y { { 14435, 10, -4 }, { -25826, 10, -4 }, { -9069, 10, -4 }, { 1377, 10, -4 }, { -18938, 10, -4 }, { -13577, 10, -4 }, { -6477, 10, -4 }, { 1801, 10, -3 }, { -4347, 10, -4 }, { -1098, 10, -4 }, { 9476, 10, -4 }, { 12724, 10, -4 }, { -9634, 10, -4 }, { 32944, 10, -4 }, { 1951, 10, -3 }, { -20394, 10, -4 }, { 36336, 10, -4 }, { 36338, 10, -4 }, { 37951, 10, -4 } }, z { { -1, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 8949, 10, -4 }, { -8943, 10, -4 }, { -3, 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 "004D365600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 607442, 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 17977947113561933741", "10967382 1 18410575080452559623", "11471102 20 18337949090869947133", "13380535 76 17332805457655723324", "14648413 74 18263644146578221817", "15442244 35 18340772559568610977", "161256 15 18412260614867291284", "16945 1 18122343476056369188", "17990270 104 18336825424103524803", "193761 8 18194682570899132640", "20201158 50 18408039598080959939", "20588541 1 18261957478091891088", "20645477 70 18047178933316695215", "20871998 184 17985258569507338758", "20871998 22 18270689657806143686", "21040471 1 17257935325658625925", "21501502 16 18338804390404363648", "2334 1 18410856568314341061", "23526114 1 18338797930530691150", "23530152 11 17473547326813896143", "23552423 10 18334581243308517525", "23559900 14 17118036224464908686", "241688 4 18337954471978964896", "2748010 2 18411411791547828444", "63268167 104 18410861005310950697", "7364860 26 18268429216560359337", "81228 2 18120379748125702696" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2488, 10, -1 }, { 424, 10, -2 }, { 294, 10, -2 }, { 57, 10, -2 }, { 183, 10, -2 }, { 134, 10, -2 }, { 0, 10, 0 }, { -226, 10, -2 }, { 0, 10, 0 }, { -95, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 5, 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 { 530631, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1403, 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 "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 { "16", "1 -0.83", "10 0.13", "11 -0.17", "12 -0.15", "13 -0.15", "14 0.14", "15 0.15", "16 0.15", "2 -0.52", "3 -0.52", "4 -0.52", "5 -0.52", "6 0.91", "7 0.91", "8 -0.14", "9 0.13" } }, { 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 8 9 10 11 12 13 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 } } }