PC-Compounds ::= {
  {
    id {
      id cid 4501
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        21,
        22,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        17,
        24,
        19,
        24,
        22,
        25,
        23,
        26,
        6,
        12,
        21,
        7,
        8,
        9,
        13,
        10,
        14,
        11,
        18,
        15,
        16,
        12,
        20,
        27,
        15,
        28,
        17,
        29,
        30,
        19,
        31,
        19,
        22,
        32,
        23,
        33,
        34,
        35,
        36,
        23,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 26079, 10, -4 },
              { 26079, 10, -4 },
              { 107705, 10, -4 },
              { 107866, 10, -4 },
              { 62435, 10, -4 },
              { 62596, 10, -4 },
              { 71256, 10, -4 },
              { 53935, 10, -4 },
              { 80356, 10, -4 },
              { 53935, 10, -4 },
              { 80436, 10, -4 },
              { 71415, 10, -4 },
              { 71256, 10, -4 },
              { 44996, 10, -4 },
              { 62596, 10, -4 },
              { 44996, 10, -4 },
              { 35935, 10, -4 },
              { 89624, 10, -4 },
              { 35935, 10, -4 },
              { 8979, 10, -3 },
              { 53717, 10, -4 },
              { 99103, 10, -4 },
              { 99187, 10, -4 },
              { 2, 10, 0 },
              { 107589, 10, -4 },
              { 107905, 10, -4 },
              { 71391, 10, -4 },
              { 76625, 10, -4 },
              { 45068, 10, -4 },
              { 62596, 10, -4 },
              { 45068, 10, -4 },
              { 89505, 10, -4 },
              { 89766, 10, -4 },
              { 5068, 10, -3 },
              { 48313, 10, -4 },
              { 56755, 10, -4 },
              { 15391, 10, -4 },
              { 15391, 10, -4 },
              { 113789, 10, -4 },
              { 107518, 10, -4 },
              { 10139, 10, -3 },
              { 101705, 10, -4 },
              { 107929, 10, -4 },
              { 114105, 10, -4 }
            },
            y {
              { 4206, 10, -4 },
              { 20971, 10, -4 },
              { 7981, 10, -4 },
              { -12935, 10, -4 },
              { -7827, 10, -4 },
              { 2588, 10, -4 },
              { 7588, 10, -4 },
              { 7588, 10, -4 },
              { 252, 10, -3 },
              { 17588, 10, -4 },
              { -7896, 10, -4 },
              { -13104, 10, -4 },
              { 17588, 10, -4 },
              { 2242, 10, -4 },
              { 22588, 10, -4 },
              { 22935, 10, -4 },
              { 738, 10, -3 },
              { 8161, 10, -4 },
              { 17796, 10, -4 },
              { -13393, 10, -4 },
              { -12726, 10, -4 },
              { 2881, 10, -4 },
              { -7968, 10, -4 },
              { 12588, 10, -4 },
              { 1798, 10, -3 },
              { -22935, 10, -4 },
              { -19304, 10, -4 },
              { 20688, 10, -4 },
              { -3958, 10, -4 },
              { 28788, 10, -4 },
              { 29134, 10, -4 },
              { 1436, 10, -3 },
              { -19593, 10, -4 },
              { -7321, 10, -4 },
              { -15764, 10, -4 },
              { -18131, 10, -4 },
              { 16736, 10, -4 },
              { 8441, 10, -4 },
              { 18052, 10, -4 },
              { 2418, 10, -3 },
              { 17909, 10, -4 },
              { -22959, 10, -4 },
              { -29135, 10, -4 },
              { -22911, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                8,
                9,
                9,
                10,
                10,
                11,
                11,
                13,
                14,
                16,
                17,
                18,
                20,
                22
              },
              aid2 {
                6,
                12,
                7,
                8,
                9,
                13,
                10,
                14,
                11,
                18,
                15,
                16,
                12,
                20,
                15,
                17,
                19,
                19,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 516, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07A38000000000000000000000000000001200000003C60
C1000000000048F1FC00001E00000000000C0CC19E073ECEF30C1400A003346744008288203120
2008D8202ECC981D26E2C4B19BA4302A64C011CEE807B0D0F30EE000034000124000C000068000
248000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthri
din-12-ium"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthri
din-12-ium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthri
din-12-ium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthri
din-12-ium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthri
din-12-ium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthri
din-12-ium"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)1
4-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "KKMPSGJPCCJYRV-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 46, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "348.12358306"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H18NO4+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "348.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 408, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "348.12358306"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}