PC-Compounds ::= {
  {
    id {
      id cid 70578991
    },
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        h,
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      },
      charge {
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
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        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
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        34,
        34,
        35,
        37,
        37,
        37,
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        38,
        38,
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        39,
        39
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        73,
        74,
        75,
        76
      },
      order {
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        double,
        double,
        single,
        single,
        single,
        single,
        single,
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        single,
        single,
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        single,
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        single,
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        single,
        single,
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        single,
        single,
        single,
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        single,
        single,
        single,
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        single,
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        double,
        single,
        single,
        single,
        single,
        single,
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
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          14,
          15,
          16,
          17,
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          19,
          20,
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          22,
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          25,
          26,
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          30,
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          35,
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          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77
        },
        conformers {
          {
            x {
              { 52702, 10, -4 },
              { 54548, 10, -4 },
              { 90289, 10, -4 },
              { 56175, 10, -4 },
              { 14061, 10, -4 },
              { 14061, 10, -4 },
              { 68022, 10, -4 },
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              { 80892, 10, -4 },
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              { 0, 10, 0 },
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            y {
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              { 12858, 10, -4 },
              { 281, 10, -2 },
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              { 331, 10, -2 },
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              { 31, 10, -2 },
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              { 37948, 10, -4 },
              { 281, 10, -2 },
              { 131, 10, -2 },
              { 281, 10, -2 },
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              { 3494, 10, -3 },
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              { 54224, 10, -4 },
              { 38361, 10, -4 },
              { 67492, 10, -4 },
              { 281, 10, -2 },
              { 131, 10, -2 },
              { 181, 10, -2 },
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              { 3785, 10, -3 },
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              { 8351, 10, -4 },
              { 15, 10, -1 },
              { 30955, 10, -4 },
              { 29571, 10, -4 },
              { 42346, 10, -4 },
              { 4373, 10, -3 },
              { 73598, 10, -4 },
              { 67492, 10, -4 },
              { 27947, 10, -4 },
              { 26563, 10, -4 },
              { 64807, 10, -4 },
              { 70912, 10, -4 },
              { 39646, 10, -4 },
              { 6554, 10, -4 },
              { 86866, 10, -4 },
              { 80761, 10, -4 },
              { 29527, 10, -4 },
              { 37474, 10, -4 },
              { 41179, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 78355, 10, -4 },
              { 86301, 10, -4 },
              { 90007, 10, -4 },
              { 43318, 10, -4 },
              { 49541, 10, -4 },
              { 43365, 10, -4 },
              { 23206, 10, -4 },
              { 20904, 10, -4 },
              { 12444, 10, -4 },
              { 110108, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                10,
                11,
                11,
                12,
                12,
                16,
                20,
                26,
                26,
                27,
                28,
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                35
              },
              aid2 {
                16,
                22,
                22,
                23,
                19,
                26,
                19,
                27,
                20,
                23,
                28,
                31,
                28,
                32,
                35,
                36,
                36
              }
            }
          }
        }
      }
    },
    charge 1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 884, 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 8
      },
      {
        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 3
      },
      {
        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 10
      },
      {
        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 '00000371F07BB8000018000000000000000000000000000000003C58
81000000000000B1F000001E00500000018C0CC19E0633F6F7C81400A803277274008288292122
A00198A03EECD8AD6EA2C4F8DB94342A6ED73BCAE867B0D0130E20400102000240004080020400
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 "6-[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-iu
m-1-yl]-5-bromo-1,3-dibutyl-pyrimidine-2,4-dione;hydrobromide"
      },
      {
        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 "6-[1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazin-1-
iumyl]-5-bromo-1,3-dibutylpyrimidine-2,4-dione;hydrobromide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-ium
-1-yl]-5-bromo-1,3-dibutylpyrimidine-2,4-dione;hydrobromide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-ium
-1-yl]-5-bromo-1,3-dibutylpyrimidine-2,4-dione;hydrobromide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-[1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-i
um-1-yl]-5-bromanyl-1,3-dibutyl-pyrimidine-2,4-dione;hydrobromide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-iu
m-1-yl]-5-bromo-1,3-dibutyl-pyrimidine-2,4-quinone;hydrobromide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C26H37BrN7O4.BrH/c1-5-7-11-32-23(21(27)24(35)33(2
6(32)36)12-8-6-2)34(13-9-29-10-14-34)25-30-18-16-20(38-4)19(37-3)15-17(18)22(2
8)31-25;/h15-16,29H,5-14H2,1-4H3,(H2,28,30,31);1H/q+1;"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "RHXSMZDBKJQTSO-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 "672.13315"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C26H38Br2N7O4+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "672.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCN1C(=C(C(=O)N(C1=O)CCCC)Br)[N+]2(CCNCC2)C3=NC4=CC(=C(C
=C4C(=N3)N)OC)OC.Br"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCN1C(=C(C(=O)N(C1=O)CCCC)Br)[N+]2(CCNCC2)C3=NC4=CC(=C(C
=C4C(=N3)N)OC)OC.Br"
      },
      {
        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 { 123, 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 "670.13520"
      }
    },
    count {
      heavy-atom 39,
      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 2,
      tautomers -1
    }
  }
}