PC-Compound ::= {
  id {
    id cid 52947750
  },
  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
    },
    element {
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      22,
      22,
      23,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      30,
      31,
      31,
      31
    },
    aid2 {
      17,
      21,
      46,
      21,
      30,
      7,
      11,
      22,
      30,
      42,
      8,
      9,
      10,
      14,
      15,
      17,
      12,
      21,
      12,
      13,
      32,
      18,
      19,
      16,
      33,
      16,
      34,
      35,
      20,
      23,
      36,
      24,
      37,
      25,
      26,
      23,
      24,
      38,
      39,
      27,
      40,
      28,
      41,
      29,
      43,
      29,
      44,
      45,
      31,
      47,
      48,
      49
    },
    order {
      double,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        45,
        46,
        47,
        48,
        49
      },
      conformers {
        {
          x {
            { 89388, 10, -4 },
            { 71962, 10, -4 },
            { 89282, 10, -4 },
            { 2866, 10, -3 },
            { 80622, 10, -4 },
            { 3732, 10, -3 },
            { 89282, 10, -4 },
            { 89282, 10, -4 },
            { 98222, 10, -4 },
            { 80622, 10, -4 },
            { 71962, 10, -4 },
            { 71962, 10, -4 },
            { 63301, 10, -4 },
            { 98222, 10, -4 },
            { 107282, 10, -4 },
            { 107282, 10, -4 },
            { 98106, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 106708, 10, -4 },
            { 80622, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 106592, 10, -4 },
            { 115425, 10, -4 },
            { 115194, 10, -4 },
            { 124027, 10, -4 },
            { 123911, 10, -4 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 66592, 10, -4 },
            { 9815, 10, -3 },
            { 112639, 10, -4 },
            { 112639, 10, -4 },
            { 54641, 10, -4 },
            { 68671, 10, -4 },
            { 40611, 10, -4 },
            { 54641, 10, -4 },
            { 101187, 10, -4 },
            { 115497, 10, -4 },
            { 3732, 10, -3 },
            { 115122, 10, -4 },
            { 129432, 10, -4 },
            { 129245, 10, -4 },
            { 71962, 10, -4 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 }
          },
          y {
            { -20573, 10, -4 },
            { 29672, 10, -4 },
            { 29672, 10, -4 },
            { -5328, 10, -4 },
            { -5328, 10, -4 },
            { -20328, 10, -4 },
            { -328, 10, -4 },
            { 9672, 10, -4 },
            { -5674, 10, -4 },
            { 14672, 10, -4 },
            { -328, 10, -4 },
            { 9672, 10, -4 },
            { -5328, 10, -4 },
            { 15019, 10, -4 },
            { -536, 10, -4 },
            { 9881, 10, -4 },
            { -15674, 10, -4 },
            { -328, 10, -4 },
            { -15328, 10, -4 },
            { -20773, 10, -4 },
            { 24672, 10, -4 },
            { -15328, 10, -4 },
            { -5328, 10, -4 },
            { -20328, 10, -4 },
            { -30773, 10, -4 },
            { -15874, 10, -4 },
            { -35872, 10, -4 },
            { -20974, 10, -4 },
            { -30973, 10, -4 },
            { -15328, 10, -4 },
            { -20328, 10, -4 },
            { 12772, 10, -4 },
            { 21219, 10, -4 },
            { -3656, 10, -4 },
            { 13001, 10, -4 },
            { 5872, 10, -4 },
            { -18428, 10, -4 },
            { -2228, 10, -4 },
            { -26528, 10, -4 },
            { -3381, 10, -3 },
            { -9674, 10, -4 },
            { -26528, 10, -4 },
            { -42072, 10, -4 },
            { -17936, 10, -4 },
            { -34135, 10, -4 },
            { 35872, 10, -4 },
            { -14958, 10, -4 },
            { -23428, 10, -4 },
            { -25697, 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,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              5,
              7,
              7,
              8,
              8,
              9,
              10,
              11,
              13,
              13,
              14,
              15,
              18,
              19,
              20,
              20,
              22,
              22,
              25,
              26,
              27,
              28
            },
            aid2 {
              7,
              11,
              8,
              9,
              10,
              14,
              15,
              12,
              12,
              18,
              19,
              16,
              16,
              23,
              24,
              25,
              26,
              23,
              24,
              27,
              28,
              29,
              29
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 666, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 5
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 5
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371E07B38000000000000000000000000000000000000003C60C1
000000000000B1F400001E00100800000C0C819E0032C8F2C81200A803A5F25C00828020250220
089821306CD80826FAC0959184718864D401C8D9C7BCC8F08E8800020000020000100004000004
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(4-acetamidophenyl)-8-benzoyl-quinoline-4-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(4-acetamidophenyl)-8-benzoyl-4-quinolinecarboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(4-acetamidophenyl)-8-benzoylquinoline-4-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(4-acetamidophenyl)-8-(phenylcarbonyl)quinoline-4-carboxyl
ic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(4-acetamidophenyl)-8-benzoyl-cinchoninic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C25H18N2O4/c1-15(28)26-18-12-10-16(11-13-18)22-14-2
1(25(30)31)19-8-5-9-20(23(19)27-22)24(29)17-6-3-2-4-7-17/h2-14H,1H3,(H,26,28)(
H,30,31)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "PTVJXASLRCAIHH-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 39, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 410126657, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C25H18N2O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 41042142, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=O)C4=CC=CC=C4)C(=C2)C
(=O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=O)C4=CC=CC=C4)C(=C2)C
(=O)O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 964, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 410126657, 10, -6 }
    }
  },
  count {
    heavy-atom 31,
    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 15
  }
}