PC-Compounds ::= {
  {
    id {
      id cid 71272
    },
    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 {
        br,
        cl,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        17,
        18,
        9,
        20,
        6,
        8,
        12,
        7,
        11,
        7,
        9,
        24,
        25,
        26,
        10,
        13,
        27,
        28,
        11,
        14,
        15,
        29,
        30,
        31,
        16,
        32,
        17,
        33,
        18,
        19,
        17,
        34,
        21,
        22,
        35,
        36,
        37,
        38,
        23,
        39,
        23,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 7,
        bottom 9,
        below 24,
        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,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 86567, 10, -4 },
              { 71219, 10, -4 },
              { 26235, 10, -4 },
              { 52107, 10, -4 },
              { 42358, 10, -4 },
              { 42358, 10, -4 },
              { 38019, 10, -4 },
              { 59926, 10, -4 },
              { 36123, 10, -4 },
              { 59926, 10, -4 },
              { 52107, 10, -4 },
              { 54333, 10, -4 },
              { 68865, 10, -4 },
              { 68865, 10, -4 },
              { 54333, 10, -4 },
              { 77926, 10, -4 },
              { 77926, 10, -4 },
              { 63888, 10, -4 },
              { 47002, 10, -4 },
              { 2, 10, 0 },
              { 66114, 10, -4 },
              { 49227, 10, -4 },
              { 58783, 10, -4 },
              { 44406, 10, -4 },
              { 33172, 10, -4 },
              { 33172, 10, -4 },
              { 34149, 10, -4 },
              { 41568, 10, -4 },
              { 48288, 10, -4 },
              { 55712, 10, -4 },
              { 60377, 10, -4 },
              { 68793, 10, -4 },
              { 68793, 10, -4 },
              { 83283, 10, -4 },
              { 41078, 10, -4 },
              { 15153, 10, -4 },
              { 16134, 10, -4 },
              { 24847, 10, -4 },
              { 72038, 10, -4 },
              { 44682, 10, -4 },
              { 60163, 10, -4 }
            },
            y {
              { 1578, 10, -4 },
              { 8467, 10, -4 },
              { -24001, 10, -4 },
              { -19898, 10, -4 },
              { 346, 10, -4 },
              { -17673, 10, -4 },
              { -8663, 10, -4 },
              { -13663, 10, -4 },
              { -25491, 10, -4 },
              { -3663, 10, -4 },
              { 2571, 10, -4 },
              { -29648, 10, -4 },
              { -1901, 10, -3 },
              { 1683, 10, -4 },
              { 12321, 10, -4 },
              { -13872, 10, -4 },
              { -3455, 10, -4 },
              { 15268, 10, -4 },
              { 19122, 10, -4 },
              { -31819, 10, -4 },
              { 25018, 10, -4 },
              { 28872, 10, -4 },
              { 31819, 10, -4 },
              { -23525, 10, -4 },
              { -4798, 10, -4 },
              { -12529, 10, -4 },
              { -31369, 10, -4 },
              { -28457, 10, -4 },
              { -31027, 10, -4 },
              { -35692, 10, -4 },
              { -28268, 10, -4 },
              { -2521, 10, -3 },
              { 7883, 10, -4 },
              { -16992, 10, -4 },
              { 17295, 10, -4 },
              { -27954, 10, -4 },
              { -36667, 10, -4 },
              { -35685, 10, -4 },
              { 26845, 10, -4 },
              { 33089, 10, -4 },
              { 37864, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                8,
                8,
                10,
                13,
                14,
                15,
                15,
                16,
                18,
                19,
                21,
                22
              },
              aid2 {
                9,
                10,
                13,
                14,
                16,
                17,
                18,
                19,
                17,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 433, 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 0
      },
      {
        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 3
      },
      {
        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 '00000371E07B20000410000000000000000000000000000000003060
00000400000000014000001E0240000001AC2AE1982632C083000400A003246244008200002107
040888002866B80A60A2C19391952008628000D8CA171080C00E00002010000300000000402000
060000000000000000'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 "7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-
dihydro-1,4-benzodiazepine"
      },
      {
        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 "7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-
dihydro-1,4-benzodiazepine"
      },
      {
        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 "7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-
dihydro-1,4-benzodiazepine"
      },
      {
        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 "7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-
dihydro-1,4-benzodiazepine"
      },
      {
        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 "7-bromanyl-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2
,3-dihydro-1,4-benzodiazepine"
      },
      {
        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 "7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-
dihydro-1,4-benzodiazepine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-
6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WABYCCJHARSRBH-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 44, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "392.02910"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H18BrClN2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "393.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C(CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3Cl)COC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C(CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3Cl)COC"
      },
      {
        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 { 248, 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 "392.02910"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}