PC-Compound ::= {
  id {
    id cid 121918
  },
  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
    },
    element {
      cl,
      cl,
      o,
      o,
      o,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      14,
      16,
      16,
      17,
      17,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25
    },
    aid2 {
      14,
      18,
      15,
      35,
      15,
      19,
      11,
      13,
      30,
      9,
      19,
      31,
      19,
      20,
      34,
      10,
      12,
      26,
      11,
      27,
      28,
      15,
      29,
      13,
      14,
      16,
      17,
      18,
      32,
      18,
      33,
      21,
      22,
      23,
      36,
      24,
      37,
      25,
      38,
      25,
      39,
      40
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 7,
      top 12,
      bottom 10,
      below 26,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 6,
      top 10,
      bottom 15,
      below 29,
      parity clockwise,
      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
      },
      conformers {
        {
          x {
            { 72125, 10, -4 },
            { 89942, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 72241, 10, -4 },
            { 3732, 10, -3 },
            { 72241, 10, -4 },
            { 81301, 10, -4 },
            { 81301, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 6001, 10, -3 },
            { 39875, 10, -4 },
            { 4386, 10, -3 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 6001, 10, -3 },
            { 72169, 10, -4 },
            { 86659, 10, -4 },
            { 5135, 10, -3 },
            { 23291, 10, -4 },
            { 4269, 10, -3 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 14631, 10, -4 },
            { 14631, 10, -4 }
          },
          y {
            { -2846, 10, -4 },
            { 27742, 10, -4 },
            { 225, 10, -2 },
            { 375, 10, -2 },
            { -25, 10, -2 },
            { 275, 10, -2 },
            { -25, 10, -2 },
            { -175, 10, -2 },
            { 75, 10, -2 },
            { 125, 10, -2 },
            { 225, 10, -2 },
            { 125, 10, -2 },
            { 225, 10, -2 },
            { 7153, 10, -4 },
            { 275, 10, -2 },
            { 27847, 10, -4 },
            { 12292, 10, -4 },
            { 22708, 10, -4 },
            { -75, 10, -2 },
            { -225, 10, -2 },
            { -325, 10, -2 },
            { -175, 10, -2 },
            { -375, 10, -2 },
            { -225, 10, -2 },
            { -325, 10, -2 },
            { 44, 10, -2 },
            { 13577, 10, -4 },
            { 6674, 10, -4 },
            { 287, 10, -2 },
            { 337, 10, -2 },
            { -56, 10, -2 },
            { 34046, 10, -4 },
            { 9171, 10, -4 },
            { -206, 10, -2 },
            { 256, 10, -2 },
            { -356, 10, -2 },
            { -113, 10, -2 },
            { -437, 10, -2 },
            { -194, 10, -2 },
            { -356, 10, -2 }
          },
          style {
            annotation {
              wedge-down,
              wedge-up,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              11,
              12,
              12,
              13,
              14,
              16,
              17,
              20,
              20,
              21,
              22,
              23,
              24
            },
            aid2 {
              7,
              15,
              13,
              14,
              16,
              17,
              18,
              18,
              21,
              22,
              23,
              24,
              25,
              25
            }
          }
        }
      }
    }
  },
  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 { 502, 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 4
    },
    {
      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 4
    },
    {
      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 3
    },
    {
      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 '00000371C07B30000600000000000000000000000000000000003C6080
000000000000B14000001E02100800000C2AC1982431C882C00200880224D25800820000210700
0888818866888A2032C1D3B18460086C9602D8C827BCC8B08E0400000002830000080000000506
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 "(2S,4R)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrah
ydroquinoline-2-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 "(2S,4R)-4-[[anilino(oxo)methyl]amino]-5,7-dichloro-1,2,3,4-t
etrahydroquinoline-2-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S,4R)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrah
ydroquinoline-2-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 "(2S,4R)-5,7-bis(chloranyl)-4-(phenylcarbamoylamino)-1,2,3,4-
tetrahydroquinoline-2-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S,4R)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrah
ydroquinoline-2-carboxylic 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/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)2
4)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25
)/t13-,14+/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "UCKHICKHGAOGAP-KGLIPLIRSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 35, 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 { 379049047, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C17H15Cl2N3O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 3802253, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1C(C2=C(C=C(C=C2NC1C(=O)O)Cl)Cl)NC(=O)NC3=CC=CC=C3"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1[C@H](C2=C(C=C(C=C2N[C@@H]1C(=O)O)Cl)Cl)NC(=O)NC3=CC=CC=C3"
    },
    {
      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 { 905, 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 { 379049047, 10, -6 }
    }
  },
  count {
    heavy-atom 25,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}