PC-Compounds ::= {
  {
    id {
      id cid 20601788
    },
    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
      },
      element {
        o,
        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,
        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 6,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        29,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36
      },
      aid2 {
        12,
        17,
        22,
        23,
        30,
        37,
        65,
        37,
        9,
        9,
        30,
        31,
        61,
        35,
        11,
        13,
        16,
        38,
        12,
        39,
        40,
        14,
        41,
        15,
        42,
        43,
        15,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        18,
        19,
        20,
        51,
        21,
        52,
        22,
        53,
        22,
        54,
        25,
        26,
        27,
        28,
        29,
        28,
        57,
        29,
        58,
        30,
        55,
        56,
        59,
        60,
        32,
        33,
        34,
        37,
        36,
        62,
        35,
        63,
        36,
        64
      },
      order {
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 13,
        bottom 16,
        below 38,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 11,
        bottom 14,
        below 41,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 94651, 10, -4 },
              { 94651, 10, -4 },
              { 68671, 10, -4 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 120632, 10, -4 },
              { 111972, 10, -4 },
              { 103312, 10, -4 },
              { 120632, 10, -4 },
              { 103312, 10, -4 },
              { 111972, 10, -4 },
              { 129292, 10, -4 },
              { 94651, 10, -4 },
              { 85991, 10, -4 },
              { 103312, 10, -4 },
              { 85991, 10, -4 },
              { 103312, 10, -4 },
              { 94651, 10, -4 },
              { 85991, 10, -4 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 85991, 10, -4 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 3403, 10, -3 },
              { 126002, 10, -4 },
              { 107987, 10, -4 },
              { 115957, 10, -4 },
              { 97942, 10, -4 },
              { 126738, 10, -4 },
              { 122753, 10, -4 },
              { 101191, 10, -4 },
              { 97206, 10, -4 },
              { 115957, 10, -4 },
              { 107987, 10, -4 },
              { 126192, 10, -4 },
              { 134662, 10, -4 },
              { 132392, 10, -4 },
              { 80622, 10, -4 },
              { 108681, 10, -4 },
              { 80622, 10, -4 },
              { 108681, 10, -4 },
              { 5789, 10, -3 },
              { 53905, 10, -4 },
              { 77331, 10, -4 },
              { 9136, 10, -3 },
              { 63301, 10, -4 },
              { 77331, 10, -4 },
              { 45981, 10, -4 },
              { 6538, 10, -3 },
              { 3732, 10, -3 },
              { 6538, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { 5, 10, 0 },
              { 1, 10, 0 },
              { -25, 10, -1 },
              { -4, 10, 0 },
              { -25, 10, -1 },
              { -7, 10, 0 },
              { -7, 10, 0 },
              { -25, 10, -1 },
              { -65, 10, -1 },
              { 55, 10, -1 },
              { 5, 10, 0 },
              { 55, 10, -1 },
              { 65, 10, -1 },
              { 65, 10, -1 },
              { 7, 10, 0 },
              { 5, 10, 0 },
              { 4, 10, 0 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { -1, 10, 0 },
              { -2, 10, 0 },
              { -35, 10, -1 },
              { -4, 10, 0 },
              { -4, 10, 0 },
              { -5, 10, 0 },
              { -55, 10, -1 },
              { -5, 10, 0 },
              { -35, 10, -1 },
              { 581, 10, -2 },
              { 4525, 10, -3 },
              { 4525, 10, -3 },
              { 581, 10, -2 },
              { 63923, 10, -4 },
              { 70826, 10, -4 },
              { 70826, 10, -4 },
              { 63923, 10, -4 },
              { 7475, 10, -3 },
              { 7475, 10, -3 },
              { 44631, 10, -4 },
              { 469, 10, -2 },
              { 55369, 10, -4 },
              { 381, 10, -2 },
              { 381, 10, -2 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { -4174, 10, -4 },
              { -11077, 10, -4 },
              { 162, 10, -2 },
              { -81, 10, -2 },
              { 81, 10, -2 },
              { -162, 10, -2 },
              { -219, 10, -2 },
              { -369, 10, -2 },
              { -531, 10, -2 },
              { -531, 10, -2 },
              { -369, 10, -2 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                12,
                17,
                17,
                18,
                19,
                20,
                21,
                23,
                23,
                24,
                24,
                25,
                26,
                31,
                31,
                32,
                33,
                34,
                35
              },
              aid2 {
                16,
                1,
                18,
                19,
                20,
                21,
                22,
                22,
                25,
                26,
                28,
                29,
                28,
                29,
                32,
                33,
                34,
                36,
                35,
                36
              }
            }
          }
        }
      }
    },
    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 { 771, 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 7
      },
      {
        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 2
      },
      {
        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 '00000371E07B38000000000000000000000000000000000000003060
C1800000000000015000001E00140800000D1CA1980232CE82D04600890225D25B008208002522
00288801066CCA0C263AC4B59B8679A8E6D411C8F9C7FCC8B08E21008040000200004201028000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[2-[4-[4-(3-methylcyclohexoxy)phenoxy]phenyl]acetyl]ami
no]-5-nitro-benzoic 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 "2-[[2-[4-[4-(3-methylcyclohexyl)oxyphenoxy]phenyl]-1-oxoet
hyl]amino]-5-nitrobenzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[2-[4-[4-(3-methylcyclohexyl)oxyphenoxy]phenyl]acetyl]a
mino]-5-nitrobenzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[2-[4-[4-(3-methylcyclohexyl)oxyphenoxy]phenyl]acetyl]a
mino]-5-nitrobenzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-[4-[4-(3-methylcyclohexyl)oxyphenoxy]phenyl]ethanoyla
mino]-5-nitro-benzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[2-[4-[4-(3-methylcyclohexoxy)phenoxy]phenyl]acetyl]ami
no]-5-nitro-benzoic 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/C28H28N2O7/c1-18-3-2-4-24(15-18)37-23-12-10-22(11
-13-23)36-21-8-5-19(6-9-21)16-27(31)29-26-14-7-20(30(34)35)17-25(26)28(32)33/h
5-14,17-18,24H,2-4,15-16H2,1H3,(H,29,31)(H,32,33)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "QTEVHRBQOHQXEE-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 { 63, 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 "504.18965124"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C28H28N2O7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "504.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1CCCC(C1)OC2=CC=C(C=C2)OC3=CC=C(C=C3)CC(=O)NC4=C(C=C(C=C
4)[N+](=O)[O-])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 "CC1CCCC(C1)OC2=CC=C(C=C2)OC3=CC=C(C=C3)CC(=O)NC4=C(C=C(C=C
4)[N+](=O)[O-])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 { 131, 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 "504.18965124"
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}