PC-Compounds ::= {
  {
    id {
      id cid 71421536
    },
    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
      },
      element {
        cl,
        cl,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        12,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24
      },
      aid2 {
        13,
        20,
        10,
        22,
        11,
        23,
        8,
        14,
        13,
        14,
        8,
        9,
        13,
        12,
        10,
        25,
        11,
        12,
        26,
        15,
        17,
        27,
        17,
        18,
        19,
        28,
        20,
        29,
        21,
        30,
        24,
        24,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 15,
        ltop 14,
        lbottom 27,
        right 17,
        rtop 16,
        rbottom 28,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 54804, 10, -4 },
              { 115942, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 5492, 10, -3 },
              { 63981, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 5492, 10, -3 },
              { 63981, 10, -4 },
              { 72622, 10, -4 },
              { 89942, 10, -4 },
              { 81301, 10, -4 },
              { 98622, 10, -4 },
              { 89904, 10, -4 },
              { 107263, 10, -4 },
              { 98544, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 107224, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 72598, 10, -4 },
              { 81325, 10, -4 },
              { 98646, 10, -4 },
              { 84522, 10, -4 },
              { 98521, 10, -4 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 262, 10, -2 },
              { 262, 10, -2 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 112581, 10, -4 }
            },
            y {
              { -22844, 10, -4 },
              { 2911, 10, -4 },
              { -12498, 10, -4 },
              { 7502, 10, -4 },
              { 7849, 10, -4 },
              { -7706, 10, -4 },
              { -7498, 10, -4 },
              { 2502, 10, -4 },
              { -12498, 10, -4 },
              { -7498, 10, -4 },
              { 2502, 10, -4 },
              { 7502, 10, -4 },
              { -12844, 10, -4 },
              { 271, 10, -3 },
              { 7744, 10, -4 },
              { 781, 10, -3 },
              { 2777, 10, -4 },
              { 2844, 10, -4 },
              { 1781, 10, -3 },
              { 7877, 10, -4 },
              { 22844, 10, -4 },
              { -22498, 10, -4 },
              { 17502, 10, -4 },
              { 17877, 10, -4 },
              { -18698, 10, -4 },
              { 13702, 10, -4 },
              { 13944, 10, -4 },
              { -3423, 10, -4 },
              { -3356, 10, -4 },
              { 2089, 10, -3 },
              { 29044, 10, -4 },
              { -22498, 10, -4 },
              { -28698, 10, -4 },
              { -22498, 10, -4 },
              { 17502, 10, -4 },
              { 23702, 10, -4 },
              { 17502, 10, -4 },
              { 20998, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                7,
                7,
                7,
                8,
                9,
                10,
                11,
                15,
                16,
                16,
                18,
                19,
                20,
                21
              },
              aid2 {
                8,
                14,
                13,
                14,
                8,
                9,
                13,
                12,
                10,
                11,
                12,
                17,
                18,
                19,
                20,
                21,
                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 "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 437, 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 4
      },
      {
        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 0
      },
      {
        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 4
      },
      {
        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 '00000371C07B30000600000000000000000000000000000000003C60
80000000000000B1F400001E02000000000C0E819F2233D6F6081400A003266264008288292127
A009982036EE988D2EA2C5FBDB84342A6EC01BCAE827B0D0130E20400122000240004080024400
048000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-chloro-2-[2-(3-chlorophenyl)vinyl]-6,7-dimethoxy-quinazo
line"
      },
      {
        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 "4-chloro-2-[2-(3-chlorophenyl)ethenyl]-6,7-dimethoxyquinaz
oline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-chloro-2-[2-(3-chlorophenyl)ethenyl]-6,7-dimethoxyquinaz
oline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-chloro-2-[2-(3-chlorophenyl)ethenyl]-6,7-dimethoxyquinaz
oline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-chloranyl-2-[2-(3-chlorophenyl)ethenyl]-6,7-dimethoxy-qu
inazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-chloro-2-[2-(3-chlorophenyl)vinyl]-6,7-dimethoxy-quinazo
line"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H14Cl2N2O2/c1-23-15-9-13-14(10-16(15)24-2)21-1
7(22-18(13)20)7-6-11-4-3-5-12(19)8-11/h3-10H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "AFNNROHOZGRGFE-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 { 54, 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 "360.0432331"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H14Cl2N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "361.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C=CC3=CC(=CC=C3)Cl)Cl)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C=CC3=CC(=CC=C3)Cl)Cl)OC"
      },
      {
        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 { 442, 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 "360.0432331"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}