PC-Compounds ::= {
  {
    id {
      id cid 10184054
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34
      },
      aid2 {
        13,
        17,
        27,
        35,
        63,
        35,
        8,
        8,
        27,
        29,
        59,
        33,
        10,
        11,
        36,
        37,
        12,
        38,
        39,
        13,
        40,
        41,
        14,
        42,
        43,
        44,
        45,
        19,
        20,
        16,
        18,
        46,
        47,
        21,
        22,
        23,
        24,
        27,
        48,
        49,
        25,
        50,
        26,
        51,
        23,
        52,
        24,
        53,
        54,
        55,
        28,
        56,
        28,
        57,
        58,
        30,
        31,
        32,
        60,
        34,
        61,
        33,
        35,
        34,
        62
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63
        },
        conformers {
          {
            x {
              { 106603, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 115263, 10, -4 },
              { 123923, 10, -4 },
              { 115263, 10, -4 },
              { 123923, 10, -4 },
              { 106603, 10, -4 },
              { 132583, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 97942, 10, -4 },
              { 71962, 10, -4 },
              { 141244, 10, -4 },
              { 132583, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 149904, 10, -4 },
              { 141244, 10, -4 },
              { 63301, 10, -4 },
              { 149904, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 109157, 10, -4 },
              { 113142, 10, -4 },
              { 130029, 10, -4 },
              { 126044, 10, -4 },
              { 121369, 10, -4 },
              { 117383, 10, -4 },
              { 117817, 10, -4 },
              { 121803, 10, -4 },
              { 100497, 10, -4 },
              { 104482, 10, -4 },
              { 65856, 10, -4 },
              { 69841, 10, -4 },
              { 78067, 10, -4 },
              { 74082, 10, -4 },
              { 141244, 10, -4 },
              { 127214, 10, -4 },
              { 89282, 10, -4 },
              { 75252, 10, -4 },
              { 103312, 10, -4 },
              { 89282, 10, -4 },
              { 155273, 10, -4 },
              { 141244, 10, -4 },
              { 155273, 10, -4 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 31951, 10, -4 },
              { 54641, 10, -4 }
            },
            y {
              { -131, 10, -2 },
              { 169, 10, -2 },
              { 669, 10, -2 },
              { 669, 10, -2 },
              { 469, 10, -2 },
              { 619, 10, -2 },
              { 319, 10, -2 },
              { 519, 10, -2 },
              { -381, 10, -2 },
              { -431, 10, -2 },
              { -281, 10, -2 },
              { -531, 10, -2 },
              { -231, 10, -2 },
              { -581, 10, -2 },
              { 69, 10, -2 },
              { 19, 10, -2 },
              { -81, 10, -2 },
              { 169, 10, -2 },
              { -531, 10, -2 },
              { -681, 10, -2 },
              { 69, 10, -2 },
              { -81, 10, -2 },
              { 19, 10, -2 },
              { -131, 10, -2 },
              { -581, 10, -2 },
              { -731, 10, -2 },
              { 219, 10, -2 },
              { -681, 10, -2 },
              { 369, 10, -2 },
              { 469, 10, -2 },
              { 319, 10, -2 },
              { 519, 10, -2 },
              { 469, 10, -2 },
              { 369, 10, -2 },
              { 619, 10, -2 },
              { -37023, 10, -4 },
              { -43926, 10, -4 },
              { -44177, 10, -4 },
              { -37274, 10, -4 },
              { -29177, 10, -4 },
              { -22274, 10, -4 },
              { -52023, 10, -4 },
              { -58926, 10, -4 },
              { -22023, 10, -4 },
              { -28926, 10, -4 },
              { 7977, 10, -4 },
              { 1074, 10, -4 },
              { 15823, 10, -4 },
              { 22726, 10, -4 },
              { -469, 10, -2 },
              { -712, 10, -2 },
              { 131, 10, -2 },
              { -112, 10, -2 },
              { 5, 10, -1 },
              { -193, 10, -2 },
              { -55, 10, -1 },
              { -793, 10, -2 },
              { -712, 10, -2 },
              { 35, 10, -1 },
              { 5, 10, 0 },
              { 257, 10, -2 },
              { 338, 10, -2 },
              { 731, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                14,
                14,
                16,
                16,
                17,
                17,
                19,
                20,
                21,
                22,
                25,
                26,
                29,
                29,
                30,
                31,
                32,
                33
              },
              aid2 {
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                26,
                23,
                24,
                28,
                28,
                30,
                31,
                32,
                34,
                33,
                34
              }
            }
          }
        }
      }
    },
    charge 0,
    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 { 667, 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 6
      },
      {
        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 2
      },
      {
        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 12
      },
      {
        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 '00000371E07B38000000000000000000000000000000000000003060
C0000000000000015000001E00140800000C0CA1980230CE82D04600890225D25B008208002522
00288801066CCA0C263AC4B59B8679A8E6D411C8F9C7BCC8E08E20008040000200004001008000
040000000000000000'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-nitro-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]ben
zoic acid"
      },
      {
        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-nitro-5-[[1-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]amin
o]benzoic acid"
      },
      {
        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-nitro-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]ben
zoic acid"
      },
      {
        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-nitro-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]ben
zoic acid"
      },
      {
        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-nitro-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]ben
zoic acid"
      },
      {
        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-nitro-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]ben
zoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C27H28N2O6/c30-26(28-22-13-16-25(29(33)34)24(19-2
2)27(31)32)17-12-21-10-14-23(15-11-21)35-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8
,10-11,13-16,19H,2,5-6,9,12,17-18H2,(H,28,30)(H,31,32)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HISBGBQWAUBNAT-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 { 55, 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 "476.19473662"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C27H28N2O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "476.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)CCCCCOC2=CC=C(C=C2)CCC(=O)NC3=CC(=C(C=C3)[N+]
(=O)[O-])C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)CCCCCOC2=CC=C(C=C2)CCC(=O)NC3=CC(=C(C=C3)[N+]
(=O)[O-])C(=O)O"
      },
      {
        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 { 121, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "476.19473662"
      }
    },
    count {
      heavy-atom 35,
      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
    }
  }
}