PC-Compounds ::= { { id { id cid 1066 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10 }, aid2 { 11, 16, 12, 17, 11, 12, 7, 10, 7, 8, 11, 12, 9, 13, 10, 14, 15 }, order { single, single, single, single, double, double, single, double, double, single, single, single, double, 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 }, conformers { { x { { 19944, 10, -4 }, { -1226, 10, -4 }, { 21595, 10, -4 }, { 17528, 10, -4 }, { -17089, 10, -4 }, { 57, 10, -3 }, { -4014, 10, -4 }, { -8871, 10, -4 }, { -22417, 10, -4 }, { -25973, 10, -4 }, { 14743, 10, -4 }, { 5211, 10, -4 }, { -5795, 10, -4 }, { -29953, 10, -4 }, { -36407, 10, -4 }, { 29497, 10, -4 }, { 5069, 10, -4 } }, y { { -12138, 10, -4 }, { 28817, 10, -4 }, { -1229, 10, -3 }, { 15979, 10, -4 }, { 9004, 10, -4 }, { -7503, 10, -4 }, { 5571, 10, -4 }, { -17711, 10, -4 }, { -14577, 10, -4 }, { -1187, 10, -4 }, { -10795, 10, -4 }, { 1683, 10, -3 }, { -28133, 10, -4 }, { -22369, 10, -4 }, { 1786, 10, -4 }, { -14357, 10, -4 }, { 36342, 10, -4 } }, z { { -12007, 10, -4 }, { -151, 10, -4 }, { 10663, 10, -4 }, { 233, 10, -4 }, { -89, 10, -4 }, { 298, 10, -4 }, { 94, 10, -4 }, { 317, 10, -4 }, { 132, 10, -4 }, { -64, 10, -4 }, { 498, 10, -4 }, { 76, 10, -4 }, { 476, 10, -4 }, { 144, 10, -4 }, { -212, 10, -4 }, { -11766, 10, -4 }, { -166, 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 "0000042A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 392582, 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 { 40731, 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 17834674177120345669", "12423570 1 11165457610114188554", "12524768 44 18342459244190351207", "161256 15 18193288596397679183", "16945 1 18194402186727765339", "17990270 104 18341617082760822711", "193761 8 18338516464555358577", "21040471 1 16969422400851449201", "22802520 49 17482282508689475582", "2334 1 18410292536303402813", "23552423 10 18118685654347656039", "23559900 14 17119730584757677174", "241688 4 18410857616338953265", "2748010 2 18410853257100173837" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2185, 10, -1 }, { 301, 10, -2 }, { 25, 10, -1 }, { 75, 10, -2 }, { 105, 10, -2 }, { 116, 10, -2 }, { 4, 10, -2 }, { -66, 10, -2 }, { -3, 10, -2 }, { -95, 10, -2 }, { 0, 10, 0 }, { -29, 10, -2 }, { -29, 10, -2 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 466507, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1197, 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, 3, 2 } } } } }, 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 -0.65", "10 0.16", "11 0.63", "12 0.63", "13 0.15", "14 0.15", "15 0.15", "16 0.5", "17 0.5", "2 -0.65", "3 -0.57", "4 -0.57", "5 -0.62", "6 0.09", "7 0.4", "8 -0.15", "9 -0.15" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 1 3 11 anion", "3 2 4 12 anion", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 12, 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 } } }