PC-Compounds ::= {
  {
    id {
      id cid 9831923
    },
    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,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        86,
        87,
        88
      },
      element {
        na,
        na,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      radical {
        {
          aid 1,
          type doublet
        },
        {
          aid 2,
          type doublet
        }
      }
    },
    bonds {
      aid1 {
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        31,
        32,
        33,
        33,
        35,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        39,
        40,
        40,
        41,
        42,
        42,
        43,
        43,
        44,
        44,
        45,
        46,
        46,
        47,
        48,
        48,
        49,
        49,
        50,
        50,
        51
      },
      aid2 {
        25,
        36,
        29,
        37,
        30,
        38,
        34,
        39,
        31,
        32,
        41,
        86,
        47,
        52,
        87,
        52,
        53,
        88,
        53,
        18,
        32,
        59,
        17,
        40,
        82,
        46,
        19,
        21,
        54,
        20,
        55,
        56,
        22,
        57,
        58,
        24,
        27,
        23,
        26,
        24,
        25,
        28,
        29,
        30,
        60,
        31,
        61,
        33,
        62,
        30,
        34,
        35,
        34,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        41,
        43,
        42,
        44,
        52,
        45,
        79,
        45,
        80,
        81,
        47,
        49,
        48,
        50,
        53,
        51,
        83,
        51,
        84,
        85
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 18,
        above 15,
        top 19,
        bottom 21,
        below 54,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 17,
        ltop -1,
        lbottom 16,
        right 46,
        rtop 47,
        rbottom 49,
        parity same,
        type planar
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        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,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84,
          85,
          86,
          87,
          88
        },
        conformers {
          {
            x {
              { 0, 10, 0 },
              { 25043, 10, -4 },
              { 98014, 10, -4 },
              { 114849, 10, -4 },
              { 133303, 10, -4 },
              { 67174, 10, -4 },
              { 71258, 10, -4 },
              { 114278, 10, -4 },
              { 124737, 10, -4 },
              { 81436, 10, -4 },
              { 150718, 10, -4 },
              { 142058, 10, -4 },
              { 55455, 10, -4 },
              { 64116, 10, -4 },
              { 98673, 10, -4 },
              { 107417, 10, -4 },
              { 98757, 10, -4 },
              { 103012, 10, -4 },
              { 113012, 10, -4 },
              { 119247, 10, -4 },
              { 96777, 10, -4 },
              { 117022, 10, -4 },
              { 108012, 10, -4 },
              { 99002, 10, -4 },
              { 107074, 10, -4 },
              { 125718, 10, -4 },
              { 87912, 10, -4 },
              { 92836, 10, -4 },
              { 115634, 10, -4 },
              { 125019, 10, -4 },
              { 79093, 10, -4 },
              { 104306, 10, -4 },
              { 83028, 10, -4 },
              { 76923, 10, -4 },
              { 99968, 10, -4 },
              { 97152, 10, -4 },
              { 123089, 10, -4 },
              { 142296, 10, -4 },
              { 64226, 10, -4 },
              { 116077, 10, -4 },
              { 124737, 10, -4 },
              { 133398, 10, -4 },
              { 116077, 10, -4 },
              { 133398, 10, -4 },
              { 124737, 10, -4 },
              { 90096, 10, -4 },
              { 81436, 10, -4 },
              { 72776, 10, -4 },
              { 90096, 10, -4 },
              { 72776, 10, -4 },
              { 81436, 10, -4 },
              { 142058, 10, -4 },
              { 64116, 10, -4 },
              { 96851, 10, -4 },
              { 118598, 10, -4 },
              { 111632, 10, -4 },
              { 124833, 10, -4 },
              { 123113, 10, -4 },
              { 92491, 10, -4 },
              { 131272, 10, -4 },
              { 87879, 10, -4 },
              { 95496, 10, -4 },
              { 80323, 10, -4 },
              { 105554, 10, -4 },
              { 97278, 10, -4 },
              { 94382, 10, -4 },
              { 90975, 10, -4 },
              { 96617, 10, -4 },
              { 103329, 10, -4 },
              { 119577, 10, -4 },
              { 128199, 10, -4 },
              { 126602, 10, -4 },
              { 145008, 10, -4 },
              { 147872, 10, -4 },
              { 139585, 10, -4 },
              { 58302, 10, -4 },
              { 62399, 10, -4 },
              { 70151, 10, -4 },
              { 110708, 10, -4 },
              { 138767, 10, -4 },
              { 124737, 10, -4 },
              { 107417, 10, -4 },
              { 95466, 10, -4 },
              { 67406, 10, -4 },
              { 81436, 10, -4 },
              { 119368, 10, -4 },
              { 156088, 10, -4 },
              { 50086, 10, -4 }
            },
            y {
              { 76626, 10, -4 },
              { 76626, 10, -4 },
              { 22443, 10, -4 },
              { 10774, 10, -4 },
              { 19661, 10, -4 },
              { 39254, 10, -4 },
              { 57258, 10, -4 },
              { 75482, 10, -4 },
              { 14706, 10, -3 },
              { 12206, 10, -3 },
              { 13206, 10, -3 },
              { 14706, 10, -3 },
              { 13706, 10, -3 },
              { 12206, 10, -3 },
              { 67967, 10, -4 },
              { 13706, 10, -3 },
              { 13206, 10, -3 },
              { 58957, 10, -4 },
              { 58957, 10, -4 },
              { 51139, 10, -4 },
              { 51139, 10, -4 },
              { 4139, 10, -3 },
              { 37051, 10, -4 },
              { 4139, 10, -3 },
              { 26677, 10, -4 },
              { 35656, 10, -4 },
              { 55335, 10, -4 },
              { 33763, 10, -4 },
              { 20743, 10, -4 },
              { 25263, 10, -4 },
              { 51044, 10, -4 },
              { 7623, 10, -3 },
              { 33803, 10, -4 },
              { 41479, 10, -4 },
              { 85239, 10, -4 },
              { 1248, 10, -3 },
              { 5109, 10, -4 },
              { 24035, 10, -4 },
              { 29698, 10, -4 },
              { 13206, 10, -3 },
              { 13706, 10, -3 },
              { 13206, 10, -3 },
              { 12206, 10, -3 },
              { 12206, 10, -3 },
              { 11706, 10, -3 },
              { 13706, 10, -3 },
              { 13206, 10, -3 },
              { 13706, 10, -3 },
              { 14706, 10, -3 },
              { 14706, 10, -3 },
              { 15206, 10, -3 },
              { 13706, 10, -3 },
              { 13206, 10, -3 },
              { 59652, 10, -4 },
              { 61648, 10, -4 },
              { 65002, 10, -4 },
              { 48449, 10, -4 },
              { 55987, 10, -4 },
              { 6843, 10, -3 },
              { 3841, 10, -3 },
              { 61535, 10, -4 },
              { 28163, 10, -4 },
              { 28224, 10, -4 },
              { 87929, 10, -4 },
              { 90825, 10, -4 },
              { 82549, 10, -4 },
              { 13015, 10, -4 },
              { 6303, 10, -4 },
              { 11945, 10, -4 },
              { 0, 10, 0 },
              { 1597, 10, -4 },
              { 10218, 10, -4 },
              { 18459, 10, -4 },
              { 26747, 10, -4 },
              { 29611, 10, -4 },
              { 31526, 10, -4 },
              { 23774, 10, -4 },
              { 27871, 10, -4 },
              { 11896, 10, -3 },
              { 11896, 10, -3 },
              { 11086, 10, -3 },
              { 14326, 10, -3 },
              { 15016, 10, -3 },
              { 15016, 10, -3 },
              { 15826, 10, -3 },
              { 15016, 10, -3 },
              { 13516, 10, -3 },
              { 13396, 10, -3 }
            },
            style {
              annotation {
                wedge-up,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                18,
                21,
                21,
                22,
                22,
                23,
                24,
                25,
                26,
                27,
                28,
                29,
                31,
                33,
                40,
                40,
                41,
                42,
                43,
                44
              },
              aid2 {
                15,
                24,
                27,
                23,
                26,
                25,
                28,
                29,
                30,
                31,
                33,
                30,
                34,
                34,
                41,
                43,
                42,
                44,
                45,
                45
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 133, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 14
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 9
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371F07F3C300000000000000000000000000000000000003060
80000608000000014000001E00180800000C2CC1980632CE82E20600A803A5F25802920C002422
001888817FECD80F27369EB59F84716265FE158AF987BCF8FF8EA0000148001850004000029000
30A000000000000000'H
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H25NO6.C14H10N2O6.2Na/c1-12(24)23-16-8-6-13-10
-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;17-11-7(13(19)
20)3-1-5-9(11)15-16-10-6-2-4-8(12(10)18)14(21)22;;/h7,9-11,16H,6,8H2,1-5H3,(H,
23,24);1-6,15,17H,(H,19,20)(H,21,22);;/b;16-10+;;/t16-;;;/m0.../s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "PQEJOFBJVZUJTG-CPHONIQKSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "747.20161212"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C36H35N3Na2O12"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "747.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C1
=CC(=C(C(=C1)NN=C2C=CC=C(C2=O)C(=O)O)O)C(=O)O.[Na].[Na]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
C.C1=CC(=C(C(=C1)N/N=C/2\C=CC=C(C2=O)C(=O)O)O)C(=O)O.[Na].[Na]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 219, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "747.20161212"
      }
    },
    count {
      heavy-atom 53,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 4,
      tautomers -1
    }
  }
}