PC-Compounds ::= {
  {
    id {
      id cid 70637364
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        25
      },
      aid2 {
        13,
        42,
        13,
        7,
        23,
        23,
        7,
        7,
        9,
        11,
        12,
        13,
        10,
        26,
        27,
        14,
        28,
        29,
        15,
        17,
        16,
        18,
        23,
        30,
        31,
        19,
        32,
        20,
        33,
        21,
        34,
        22,
        35,
        24,
        36,
        25,
        37,
        24,
        38,
        25,
        39,
        40,
        41
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 9, 10, 0 },
              { 9, 10, 0 },
              { 35, 10, -1 },
              { 5, 10, 0 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { 3, 10, 0 },
              { 75, 10, -1 },
              { 65, 10, -1 },
              { 6, 10, 0 },
              { 75, 10, -1 },
              { 75, 10, -1 },
              { 85, 10, -1 },
              { 5, 10, 0 },
              { 6634, 10, -3 },
              { 8366, 10, -3 },
              { 8366, 10, -3 },
              { 6634, 10, -3 },
              { 6634, 10, -3 },
              { 8366, 10, -3 },
              { 8366, 10, -3 },
              { 6634, 10, -3 },
              { 45, 10, -1 },
              { 75, 10, -1 },
              { 75, 10, -1 },
              { 59174, 10, -4 },
              { 66077, 10, -4 },
              { 65826, 10, -4 },
              { 58923, 10, -4 },
              { 44174, 10, -4 },
              { 51077, 10, -4 },
              { 6097, 10, -3 },
              { 8903, 10, -3 },
              { 8903, 10, -3 },
              { 6097, 10, -3 },
              { 6097, 10, -3 },
              { 8903, 10, -3 },
              { 8903, 10, -3 },
              { 6097, 10, -3 },
              { 75, 10, -1 },
              { 75, 10, -1 },
              { 962, 10, -2 }
            },
            y {
              { -10981, 10, -4 },
              { 634, 10, -3 },
              { 15, 10, -1 },
              { 2366, 10, -3 },
              { 2366, 10, -3 },
              { 3232, 10, -3 },
              { 2366, 10, -3 },
              { -2321, 10, -4 },
              { -2321, 10, -4 },
              { 634, 10, -3 },
              { -1232, 10, -3 },
              { 7679, 10, -4 },
              { -2321, 10, -4 },
              { 634, 10, -3 },
              { -1732, 10, -3 },
              { 1268, 10, -3 },
              { -1732, 10, -3 },
              { 1268, 10, -3 },
              { -2732, 10, -3 },
              { 2268, 10, -3 },
              { -2732, 10, -3 },
              { 2268, 10, -3 },
              { 15, 10, -1 },
              { -3232, 10, -3 },
              { 2768, 10, -3 },
              { -4441, 10, -4 },
              { -8426, 10, -4 },
              { 846, 10, -3 },
              { 12446, 10, -4 },
              { 4219, 10, -4 },
              { 234, 10, -4 },
              { -1422, 10, -3 },
              { 9579, 10, -4 },
              { -1422, 10, -3 },
              { 9579, 10, -4 },
              { -3042, 10, -3 },
              { 2578, 10, -3 },
              { -3042, 10, -3 },
              { 2578, 10, -3 },
              { -3852, 10, -3 },
              { 3388, 10, -3 },
              { -10981, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                11,
                11,
                12,
                12,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                15,
                17,
                16,
                18,
                19,
                20,
                21,
                22,
                24,
                25,
                24,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 456, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 8
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07A38000000000000000000000000000000000000003060
00000000000000014000001A00040800000E00809800300880004200890220D209000200002000
0008880100008808203280151080600024C00108880788C8F08F80000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-nitrooxy-6-oxo-2,2-diphenyl-hexanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-nitrooxy-6-oxo-2,2-diphenylhexanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-nitrooxy-6-oxo-2,2-diphenylhexanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-nitrooxy-6-oxo-2,2-diphenylhexanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-nitrooxy-6-oxidanylidene-2,2-diphenyl-hexanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-keto-6-nitrooxy-2,2-diphenyl-hexanoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H17NO6/c20-16(25-19(23)24)12-7-13-18(17(21)22,
14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "XVZMDSCWLCHCDT-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 36, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "343.10558726"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H17NO6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "343.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C(C=C1)C(CCCC(=O)O[N+](=O)[O-])(C2=CC=CC=C2)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C(C=C1)C(CCCC(=O)O[N+](=O)[O-])(C2=CC=CC=C2)C(=O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 109, 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 "343.10558726"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}