PC-Compounds ::= {
  {
    id {
      id cid 11292
    },
    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
      },
      element {
        cl,
        n,
        n,
        n,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        21,
        21,
        22,
        22
      },
      aid2 {
        41,
        19,
        36,
        37,
        20,
        38,
        39,
        23,
        40,
        6,
        7,
        8,
        9,
        11,
        10,
        12,
        13,
        14,
        15,
        24,
        16,
        25,
        17,
        26,
        18,
        27,
        21,
        28,
        22,
        29,
        19,
        30,
        20,
        31,
        19,
        32,
        20,
        33,
        23,
        34,
        23,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 32326, 10, -4 },
              { 69282, 10, -4 },
              { 34641, 10, -4 },
              { 0, 10, 0 },
              { 34641, 10, -4 },
              { 43301, 10, -4 },
              { 34641, 10, -4 },
              { 25981, 10, -4 },
              { 43301, 10, -4 },
              { 25981, 10, -4 },
              { 51962, 10, -4 },
              { 43301, 10, -4 },
              { 1732, 10, -3 },
              { 25981, 10, -4 },
              { 51962, 10, -4 },
              { 25981, 10, -4 },
              { 60622, 10, -4 },
              { 43301, 10, -4 },
              { 60622, 10, -4 },
              { 34641, 10, -4 },
              { 866, 10, -3 },
              { 1732, 10, -3 },
              { 866, 10, -3 },
              { 37932, 10, -4 },
              { 20611, 10, -4 },
              { 51962, 10, -4 },
              { 48671, 10, -4 },
              { 1732, 10, -3 },
              { 3135, 10, -3 },
              { 51962, 10, -4 },
              { 20611, 10, -4 },
              { 65991, 10, -4 },
              { 48671, 10, -4 },
              { 3291, 10, -4 },
              { 1732, 10, -3 },
              { 69282, 10, -4 },
              { 74651, 10, -4 },
              { 29272, 10, -4 },
              { 4001, 10, -3 },
              { 0, 10, 0 },
              { 42326, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 881, 10, -2 },
              { 281, 10, -2 },
              { 881, 10, -2 },
              { 681, 10, -2 },
              { 731, 10, -2 },
              { 581, 10, -2 },
              { 731, 10, -2 },
              { 831, 10, -2 },
              { 531, 10, -2 },
              { 681, 10, -2 },
              { 531, 10, -2 },
              { 681, 10, -2 },
              { 831, 10, -2 },
              { 881, 10, -2 },
              { 431, 10, -2 },
              { 731, 10, -2 },
              { 431, 10, -2 },
              { 831, 10, -2 },
              { 381, 10, -2 },
              { 731, 10, -2 },
              { 881, 10, -2 },
              { 831, 10, -2 },
              { 862, 10, -2 },
              { 562, 10, -2 },
              { 619, 10, -2 },
              { 562, 10, -2 },
              { 619, 10, -2 },
              { 862, 10, -2 },
              { 943, 10, -2 },
              { 4, 10, 0 },
              { 7, 10, 0 },
              { 4, 10, 0 },
              { 7, 10, 0 },
              { 943, 10, -2 },
              { 943, 10, -2 },
              { 85, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 943, 10, -2 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                9,
                10,
                11,
                12,
                15,
                16,
                17,
                18
              },
              aid2 {
                9,
                11,
                10,
                12,
                15,
                16,
                17,
                18,
                19,
                20,
                19,
                20
              }
            }
          }
        }
      }
    },
    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 { 457, 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 3
      },
      {
        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 4
      },
      {
        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 2
      },
      {
        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 '00000371E07B00000400000000000000000000000000000000003060
80000000000000014000001C00100000000C0881180030C080400000A003246240008200002002
0008880010649808202280919180200060900008C8071080C00E08000000000000001000000000
000000000000000000'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 "4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)me
thyl]aniline;hydrochloride"
      },
      {
        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 "4-[(4-aminophenyl)-(4-imino-1-cyclohexa-2,5-dienylidene)me
thyl]aniline;hydrochloride"
      },
      {
        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 "4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)me
thyl]aniline;hydrochloride"
      },
      {
        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 "4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)me
thyl]aniline;hydrochloride"
      },
      {
        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 "4-[(4-aminophenyl)-(4-azanylidenecyclohexa-2,5-dien-1-ylid
ene)methyl]aniline;hydrochloride"
      },
      {
        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 "[4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)m
ethyl]phenyl]amine;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21
)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JUQPZRLQQYSMEQ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "323.1189253"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H18ClN3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "323.8"
      },
      {
        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(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl"
      },
      {
        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(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl"
      },
      {
        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 { 759, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "323.1189253"
      }
    },
    count {
      heavy-atom 23,
      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 2,
      tautomers -1
    }
  }
}