PC-Compounds ::= {
  {
    id {
      id cid 11974
    },
    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,
        42,
        43
      },
      element {
        br,
        br,
        o,
        o,
        n,
        n,
        n,
        n,
        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,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        22,
        23
      },
      aid2 {
        14,
        15,
        10,
        12,
        11,
        13,
        24,
        38,
        39,
        25,
        40,
        41,
        24,
        42,
        25,
        43,
        10,
        11,
        26,
        27,
        28,
        29,
        30,
        31,
        14,
        16,
        15,
        17,
        20,
        21,
        22,
        32,
        23,
        33,
        20,
        22,
        24,
        21,
        23,
        25,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        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,
          42,
          43
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 89282, 10, -4 },
              { 45981, 10, -4 },
              { 97942, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 39875, 10, -4 },
              { 4386, 10, -3 },
              { 60747, 10, -4 },
              { 56762, 10, -4 },
              { 52087, 10, -4 },
              { 48101, 10, -4 },
              { 71962, 10, -4 },
              { 5135, 10, -3 },
              { 71962, 10, -4 },
              { 23291, 10, -4 },
              { 85991, 10, -4 },
              { 5135, 10, -3 },
              { 94651, 10, -4 },
              { 83913, 10, -4 },
              { 45981, 10, -4 },
              { 5135, 10, -3 },
              { 103312, 10, -4 },
              { 2866, 10, -3 }
            },
            y {
              { -4405, 10, -3 },
              { 1595, 10, -3 },
              { -2405, 10, -3 },
              { 595, 10, -3 },
              { -5405, 10, -3 },
              { 5095, 10, -3 },
              { -3905, 10, -3 },
              { 5095, 10, -3 },
              { -905, 10, -3 },
              { -1405, 10, -3 },
              { 95, 10, -3 },
              { -2905, 10, -3 },
              { 1595, 10, -3 },
              { -3905, 10, -3 },
              { 2095, 10, -3 },
              { -2405, 10, -3 },
              { 2095, 10, -3 },
              { -3905, 10, -3 },
              { 3595, 10, -3 },
              { -4405, 10, -3 },
              { 3095, 10, -3 },
              { -2905, 10, -3 },
              { 3095, 10, -3 },
              { -4405, 10, -3 },
              { 4595, 10, -3 },
              { -7973, 10, -4 },
              { -14876, 10, -4 },
              { -15127, 10, -4 },
              { -8224, 10, -4 },
              { -127, 10, -4 },
              { 6776, 10, -4 },
              { -1785, 10, -3 },
              { 1785, 10, -3 },
              { -5025, 10, -3 },
              { 3405, 10, -3 },
              { -2595, 10, -3 },
              { 3405, 10, -3 },
              { -5715, 10, -3 },
              { -5715, 10, -3 },
              { 5715, 10, -3 },
              { 4785, 10, -3 },
              { -4215, 10, -3 },
              { 5715, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                12,
                12,
                13,
                13,
                14,
                15,
                16,
                17,
                18,
                18,
                19,
                19
              },
              aid2 {
                14,
                16,
                15,
                17,
                20,
                21,
                22,
                23,
                20,
                22,
                21,
                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 { 426, 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 4
      },
      {
        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 8
      },
      {
        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 '00000371E07BB0000018000000000000000000000000000000003060
00000000000000014000001E0050000001AC04A19802310680400400A00222622000820800A020
04088800260CB80C26A284B11B823820E5C01108AA1790D0000E20000010000004004000002000
000800000000000000'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 "3-bromo-4-[3-(2-bromo-4-carbamimidoyl-phenoxy)propoxy]benz
amidine"
      },
      {
        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 "3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benze
necarboximidamide"
      },
      {
        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 "3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benze
necarboximidamide"
      },
      {
        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 "3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benze
necarboximidamide"
      },
      {
        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 "3-bromanyl-4-[3-(2-bromanyl-4-carbamimidoyl-phenoxy)propox
y]benzenecarboximidamide"
      },
      {
        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-[3-(4-amidino-2-bromo-phenoxy)propoxy]-3-bromo-benzamidi
ne"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6
-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GMJFVGRUYJHMCO-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 { 32, 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 "469.97760"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H18Br2N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "470.2"
      },
      {
        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(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br"
      },
      {
        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(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br"
      },
      {
        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 { 118, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "467.97965"
      }
    },
    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 1,
      tautomers 1
    }
  }
}