PC-Compounds ::= {
  {
    id {
      id cid 60201117
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        24
      },
      aid2 {
        19,
        23,
        7,
        31,
        6,
        10,
        11,
        6,
        8,
        7,
        9,
        25,
        10,
        12,
        13,
        14,
        26,
        22,
        27,
        28,
        15,
        16,
        17,
        29,
        18,
        30,
        20,
        32,
        21,
        33,
        19,
        34,
        19,
        35,
        23,
        36,
        23,
        37,
        24,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        triple,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 6,
        bottom 9,
        below 25,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 3403, 10, -3 },
              { 98298, 10, -4 },
              { 25369, 10, -4 },
              { 43735, 10, -4 },
              { 51825, 10, -4 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 58517, 10, -4 },
              { 3403, 10, -3 },
              { 53517, 10, -4 },
              { 36304, 10, -4 },
              { 68462, 10, -4 },
              { 25369, 10, -4 },
              { 4269, 10, -3 },
              { 72529, 10, -4 },
              { 7434, 10, -3 },
              { 25369, 10, -4 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 82474, 10, -4 },
              { 84285, 10, -4 },
              { 38383, 10, -4 },
              { 88352, 10, -4 },
              { 40462, 10, -4 },
              { 3403, 10, -3 },
              { 56038, 10, -4 },
              { 30555, 10, -4 },
              { 33018, 10, -4 },
              { 2, 10, 0 },
              { 48059, 10, -4 },
              { 2, 10, 0 },
              { 68885, 10, -4 },
              { 71818, 10, -4 },
              { 2, 10, 0 },
              { 48059, 10, -4 },
              { 84996, 10, -4 },
              { 87929, 10, -4 },
              { 41751, 10, -4 }
            },
            y {
              { -43632, 10, -4 },
              { 551, 10, -4 },
              { 1368, 10, -4 },
              { 11313, 10, -4 },
              { -2699, 10, -4 },
              { 1368, 10, -4 },
              { -3632, 10, -4 },
              { 4732, 10, -4 },
              { -13632, 10, -4 },
              { 13392, 10, -4 },
              { 18004, 10, -4 },
              { 3687, 10, -4 },
              { -18632, 10, -4 },
              { -18632, 10, -4 },
              { -5449, 10, -4 },
              { 11777, 10, -4 },
              { -28632, 10, -4 },
              { -28632, 10, -4 },
              { -33632, 10, -4 },
              { -6494, 10, -4 },
              { 10732, 10, -4 },
              { 27786, 10, -4 },
              { 1596, 10, -4 },
              { 37568, 10, -4 },
              { 2568, 10, -4 },
              { 19056, 10, -4 },
              { 20327, 10, -4 },
              { 12747, 10, -4 },
              { -15532, 10, -4 },
              { -15532, 10, -4 },
              { -1732, 10, -4 },
              { -10465, 10, -4 },
              { 17441, 10, -4 },
              { -31732, 10, -4 },
              { -31732, 10, -4 },
              { -12158, 10, -4 },
              { 15748, 10, -4 },
              { 43632, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                7,
                8,
                9,
                9,
                12,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                20,
                21
              },
              aid2 {
                6,
                10,
                6,
                8,
                3,
                10,
                13,
                14,
                15,
                16,
                17,
                18,
                20,
                21,
                19,
                19,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 45, 10, 1 }
      },
      {
        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 2
      },
      {
        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 1
      },
      {
        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 4
      },
      {
        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 '00000371C07B20000600000000000000000000000001600000003060
0000000000000001D000001E02000800000C1EE19F263D90970C1200E01B3667640482802D3117
A009D820387E988A7EA2C19B119470086CC003D8D82790C0A00E04000000000000000800000000
000000000000000000'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 "(4-chlorophenyl)-[4-(4-chlorophenyl)-1-prop-2-ynyl-imidazo
l-2-yl]methanol"
      },
      {
        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 "(4-chlorophenyl)-[4-(4-chlorophenyl)-1-prop-2-ynyl-2-imida
zolyl]methanol"
      },
      {
        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 "(4-chlorophenyl)-[4-(4-chlorophenyl)-1-prop-2-ynylimidazol
-2-yl]methanol"
      },
      {
        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 "(4-chlorophenyl)-[4-(4-chlorophenyl)-1-prop-2-ynylimidazol
-2-yl]methanol"
      },
      {
        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 "(4-chlorophenyl)-[4-(4-chlorophenyl)-1-prop-2-ynyl-imidazo
l-2-yl]methanol"
      },
      {
        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 "(4-chlorophenyl)-[4-(4-chlorophenyl)-1-propargyl-imidazol-
2-yl]methanol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H14Cl2N2O/c1-2-11-23-12-17(13-3-7-15(20)8-4-13
)22-19(23)18(24)14-5-9-16(21)10-6-14/h1,3-10,12,18,24H,11H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ZZXWUGUGQPHHBG-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "356.0483185"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H14Cl2N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "357.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C#CCN1C=C(N=C1C(C2=CC=C(C=C2)Cl)O)C3=CC=C(C=C3)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C#CCN1C=C(N=C1C(C2=CC=C(C=C2)Cl)O)C3=CC=C(C=C3)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 { 38, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "356.0483185"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}