PC-Compounds ::= { { id { id cid 5359280 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10 }, aid2 { 5, 3, 17, 10, 16, 5, 6, 10, 7, 8, 11, 9, 12, 9, 13, 14, 15 }, order { double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 4, ltop 5, lbottom 6, right 10, rtop 15, rbottom 3, parity opposite, type planar } }, 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 { { 5186, 10, -4 }, { -38267, 10, -4 }, { -25468, 10, -4 }, { -1863, 10, -4 }, { 8209, 10, -4 }, { 2823, 10, -4 }, { 22519, 10, -4 }, { 15925, 10, -4 }, { 25816, 10, -4 }, { -14881, 10, -4 }, { -4257, 10, -4 }, { 30072, 10, -4 }, { 19419, 10, -4 }, { 36249, 10, -4 }, { -18037, 10, -4 }, { -24454, 10, -4 }, { -42526, 10, -4 } }, y { { -22725, 10, -4 }, { 335, 10, -4 }, { 5526, 10, -4 }, { 277, 10, -4 }, { -10845, 10, -4 }, { 13988, 10, -4 }, { -6705, 10, -4 }, { 16778, 10, -4 }, { 6276, 10, -4 }, { -2906, 10, -4 }, { 22202, 10, -4 }, { -14476, 10, -4 }, { 27045, 10, -4 }, { 9257, 10, -4 }, { -13298, 10, -4 }, { 15582, 10, -4 }, { 5175, 10, -4 } }, z { { 13, 10, -4 }, { -169, 10, -4 }, { 113, 10, -4 }, { 4, 10, -3 }, { 4, 10, -4 }, { 26, 10, -4 }, { -39, 10, -4 }, { -19, 10, -4 }, { -5, 10, -3 }, { 8, 10, -3 }, { 54, 10, -4 }, { -62, 10, -4 }, { -29, 10, -4 }, { -82, 10, -4 }, { 107, 10, -4 }, { -219, 10, -4 }, { 711, 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 "0051C6B000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 218943, 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 { 15223, 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 { "10219947 1 18408324384392812905", "14251717 144 18411693292742599447", "14325111 11 18338799030306095333", "16945 1 18410576162842385968", "193761 8 17689998934278853408", "20201158 50 18334576806923915867", "20645477 70 18339918213454039967", "20871998 22 17910960145113488854", "21040471 1 18194683893859550272", "23235685 24 18410851105379723640", "23402655 69 18340758278907879613", "23552423 10 18119537535161574838", "241688 4 17689721857269519954", "2748010 2 18194126432679018070", "29004967 10 18335425621004571848", "5084963 1 18131072640524043560", "528886 8 18411132567281459584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18908, 10, -2 }, { 414, 10, -2 }, { 176, 10, -2 }, { 59, 10, -2 }, { 404, 10, -2 }, { 44, 10, -2 }, { 0, 10, 0 }, { -66, 10, -2 }, { -2, 10, -2 }, { -81, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { -2, 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 { 389633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1068, 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, 2, 3 } } } } }, 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 -0.57", "10 -0.05", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.4", "17 0.4", "2 -0.38", "3 -0.52", "4 0.01", "5 0.54", "6 -0.15", "7 -0.14", "8 -0.15", "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 { "3", "1 1 acceptor", "1 2 anion", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 10, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }