PC-Compounds ::= { { id { id cid 81831 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, element { s, o, o, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 5, 6, 7, 14, 10, 26, 11, 27, 12, 28, 29, 9, 13, 15, 10, 11, 12, 16, 17, 18, 19, 20, 21, 14, 22, 23, 24, 25 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { 32886, 10, -4 }, { -42513, 10, -4 }, { -17532, 10, -4 }, { -17397, 10, -4 }, { 43693, 10, -4 }, { 32946, 10, -4 }, { 34614, 10, -4 }, { -6174, 10, -4 }, { -1823, 10, -3 }, { -30442, 10, -4 }, { -18017, 10, -4 }, { -17915, 10, -4 }, { 5773, 10, -4 }, { 18308, 10, -4 }, { -619, 10, -3 }, { -30526, 10, -4 }, { -30491, 10, -4 }, { -27201, 10, -4 }, { -9928, 10, -4 }, { -9922, 10, -4 }, { -27192, 10, -4 }, { 6466, 10, -4 }, { 6572, 10, -4 }, { 18689, 10, -4 }, { 18676, 10, -4 }, { -49856, 10, -4 }, { -26213, 10, -4 }, { -9368, 10, -4 }, { 43861, 10, -4 } }, y { { 13, 10, -3 }, { -63, 10, -4 }, { -24406, 10, -4 }, { 24446, 10, -4 }, { -2027, 10, -4 }, { -11639, 10, -4 }, { 1346, 10, -3 }, { 54, 10, -4 }, { 19, 10, -4 }, { 76, 10, -4 }, { -12515, 10, -4 }, { 12535, 10, -4 }, { 4, 10, -4 }, { -73, 10, -4 }, { -8159, 10, -4 }, { 9042, 10, -4 }, { -862, 10, -3 }, { -12975, 10, -4 }, { -12736, 10, -4 }, { 127, 10, -2 }, { 1306, 10, -3 }, { -8815, 10, -4 }, { 887, 10, -3 }, { 8674, 10, -4 }, { -9142, 10, -4 }, { 2, 10, -3 }, { -25567, 10, -4 }, { 24016, 10, -4 }, { -11044, 10, -4 } }, z { { 1274, 10, -4 }, { -1763, 10, -4 }, { 134, 10, -3 }, { 1376, 10, -4 }, { -10752, 10, -4 }, { 977, 10, -3 }, { 6756, 10, -4 }, { -8327, 10, -4 }, { 117, 10, -4 }, { -9299, 10, -4 }, { 9133, 10, -4 }, { 9142, 10, -4 }, { -88, 10, -4 }, { -8679, 10, -4 }, { -14377, 10, -4 }, { -15605, 10, -4 }, { -15965, 10, -4 }, { 15123, 10, -4 }, { 16485, 10, -4 }, { 16608, 10, -4 }, { 14967, 10, -4 }, { 6318, 10, -4 }, { 6247, 10, -4 }, { -15259, 10, -4 }, { -14818, 10, -4 }, { -8136, 10, -4 }, { -287, 10, -3 }, { -409, 10, -3 }, { -1474, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00013FA700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 230758, 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 { 60958, 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 { "12162725 195 18272368650974815664", "12916754 54 16917068871363904988", "12932764 1 18040154020123768164", "13024252 1 13045945711786147477", "13533116 47 18337104562386359642", "14144814 61 18335702711141472056", "14713566 1 18260543437872625883", "15775835 57 17603304856021150562", "187816 3 18410852166621449575", "20279233 1 18342740736742556926", "20528008 55 18410569608579783023", "20645477 70 16845018905857866742", "23380061 50 18337946895793525248", "23402539 116 18341886386248258949", "23557571 272 18196938983576064346", "23559900 14 18412821408936806800", "3248919 1 18411142424437112846", "74978 22 18333454257102133116" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25177, 10, -2 }, { 737, 10, -2 }, { 171, 10, -2 }, { 104, 10, -2 }, { 483, 10, -2 }, { 5, 10, -2 }, { -3, 10, -2 }, { -3, 10, -2 }, { -58, 10, -2 }, { -102, 10, -2 }, { 47, 10, -2 }, { 2, 10, -1 }, { -4, 10, -2 }, { 2, 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 { 467876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1591, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 7, 9, 5, 3, 2, 4, 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 { "19", "1 1.38", "10 0.28", "11 0.28", "12 0.28", "13 0.27", "14 0.11", "15 0.36", "2 -0.68", "26 0.4", "27 0.4", "28 0.4", "29 0.5", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.65", "7 -0.65", "8 -0.9", "9 0.27" } }, { 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 { 7, 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "4 1 5 6 7 anion" } } }, 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 } } }