PC-Compounds ::= {
  {
    id {
      id cid 70461056
    },
    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,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        41,
        39,
        40,
        10,
        17,
        29,
        12,
        18,
        30,
        11,
        16,
        9,
        18,
        25,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        26,
        15,
        27,
        28,
        19,
        20,
        21,
        31,
        32,
        33,
        34,
        22,
        25,
        23,
        35,
        24,
        36,
        24,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        triple,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 5691, 10, -3 },
              { 5369, 10, -4 },
              { 52161, 10, -4 },
              { 42917, 10, -4 },
              { 78799, 10, -4 },
              { 42917, 10, -4 },
              { 78082, 10, -4 },
              { 61039, 10, -4 },
              { 52379, 10, -4 },
              { 60879, 10, -4 },
              { 69699, 10, -4 },
              { 52379, 10, -4 },
              { 69859, 10, -4 },
              { 69699, 10, -4 },
              { 61039, 10, -4 },
              { 7888, 10, -3 },
              { 52045, 10, -4 },
              { 37081, 10, -4 },
              { 87559, 10, -4 },
              { 60647, 10, -4 },
              { 43328, 10, -4 },
              { 60532, 10, -4 },
              { 43212, 10, -4 },
              { 51814, 10, -4 },
              { 69365, 10, -4 },
              { 69835, 10, -4 },
              { 75069, 10, -4 },
              { 61039, 10, -4 },
              { 46828, 10, -4 },
              { 40991, 10, -4 },
              { 30881, 10, -4 },
              { 90638, 10, -4 },
              { 9294, 10, -3 },
              { 8448, 10, -3 },
              { 37995, 10, -4 },
              { 65865, 10, -4 },
              { 37808, 10, -4 },
              { 51742, 10, -4 },
              { 10739, 10, -4 },
              { 0, 10, 0 },
              { 6691, 10, -3 }
            },
            y {
              { 0, 10, 0 },
              { 48927, 10, -4 },
              { 66692, 10, -4 },
              { 3333, 10, -3 },
              { 51446, 10, -4 },
              { 49425, 10, -4 },
              { 71992, 10, -4 },
              { 51377, 10, -4 },
              { 46377, 10, -4 },
              { 61792, 10, -4 },
              { 46377, 10, -4 },
              { 36377, 10, -4 },
              { 6707, 10, -3 },
              { 36377, 10, -4 },
              { 31377, 10, -4 },
              { 61862, 10, -4 },
              { 76691, 10, -4 },
              { 41377, 10, -4 },
              { 66828, 10, -4 },
              { 81791, 10, -4 },
              { 81591, 10, -4 },
              { 9179, 10, -3 },
              { 9159, 10, -3 },
              { 9669, 10, -3 },
              { 76892, 10, -4 },
              { 7327, 10, -3 },
              { 33277, 10, -4 },
              { 25177, 10, -4 },
              { 6353, 10, -3 },
              { 27437, 10, -4 },
              { 41377, 10, -4 },
              { 61447, 10, -4 },
              { 69908, 10, -4 },
              { 7221, 10, -3 },
              { 78429, 10, -4 },
              { 94952, 10, -4 },
              { 94628, 10, -4 },
              { 10289, 10, -3 },
              { 52027, 10, -4 },
              { 52027, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                6,
                6,
                8,
                8,
                8,
                9,
                10,
                11,
                12,
                13,
                14,
                17,
                17,
                20,
                21,
                22,
                23
              },
              aid2 {
                12,
                18,
                11,
                16,
                9,
                18,
                9,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                15,
                20,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 471, 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 "2021.05.07"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value binary '00000371E07BA0000400000000000000000000000001600000003C60
80000000000058B1FE00001C00100800000C08811E0437D0F6C99000B00724636400A2802DB112
A009D9A038749888E8E2C0D9D1942408689002C8C82F1080800E00008040040200200001008008
040040000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonit
rile;hydrate;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonit
rile;hydrate;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[(7-methyl-3<I>H</I>-imidazo[4,5-f]quinolin-9-yl)amino]b
enzonitrile;hydrate;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonit
rile;hydrate;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzenec
arbonitrile;hydrate;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonit
rile;hydrate;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H13N5.ClH.H2O/c1-11-8-16(23-13-5-3-2-4-12(13)9
-19)17-14(22-11)6-7-15-18(17)21-10-20-15;;/h2-8,10H,1H3,(H,20,21)(H,22,23);1H;
1H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CRUCSOYDGHWXGD-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "353.1043378"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H16ClN5O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "353.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=C2C(=N1)C=CC3=C2N=CN3)NC4=CC=CC=C4C#N.O.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=C2C(=N1)C=CC3=C2N=CN3)NC4=CC=CC=C4C#N.O.Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 784, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "353.1043378"
      }
    },
    count {
      heavy-atom 25,
      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 3,
      tautomers -1
    }
  }
}