PC-Compounds ::= {
  {
    id {
      id cid 65997
    },
    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
      },
      element {
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        5,
        6,
        7,
        7,
        10,
        11,
        8,
        9,
        31,
        7,
        12,
        8,
        23,
        24,
        9,
        25,
        26,
        27,
        28,
        29,
        30,
        12,
        14,
        13,
        32,
        33,
        15,
        18,
        19,
        16,
        34,
        17,
        35,
        17,
        36,
        37,
        20,
        38,
        21,
        39,
        22,
        40,
        22,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 62619, 10, -4 },
              { 46783, 10, -4 },
              { 82619, 10, -4 },
              { 46783, 10, -4 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 52619, 10, -4 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 3732, 10, -3 },
              { 49889, 10, -4 },
              { 3732, 10, -3 },
              { 43211, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 33426, 10, -4 },
              { 46318, 10, -4 },
              { 26747, 10, -4 },
              { 39639, 10, -4 },
              { 29854, 10, -4 },
              { 61793, 10, -4 },
              { 68695, 10, -4 },
              { 68695, 10, -4 },
              { 61793, 10, -4 },
              { 76542, 10, -4 },
              { 83445, 10, -4 },
              { 83445, 10, -4 },
              { 76542, 10, -4 },
              { 88819, 10, -4 },
              { 55359, 10, -4 },
              { 53715, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 315, 10, -2 },
              { 52384, 10, -4 },
              { 20681, 10, -4 },
              { 41565, 10, -4 },
              { 25713, 10, -4 }
            },
            y {
              { -15972, 10, -4 },
              { -7925, 10, -4 },
              { -15972, 10, -4 },
              { -24019, 10, -4 },
              { -24632, 10, -4 },
              { -7312, 10, -4 },
              { -15972, 10, -4 },
              { -24632, 10, -4 },
              { -7312, 10, -4 },
              { -10972, 10, -4 },
              { 1581, 10, -4 },
              { -20972, 10, -4 },
              { 9024, 10, -4 },
              { -5972, 10, -4 },
              { -25972, 10, -4 },
              { -10972, 10, -4 },
              { -20972, 10, -4 },
              { 6961, 10, -4 },
              { 18529, 10, -4 },
              { 14404, 10, -4 },
              { 25972, 10, -4 },
              { 2391, 10, -3 },
              { -26753, 10, -4 },
              { -30738, 10, -4 },
              { -1206, 10, -4 },
              { -5191, 10, -4 },
              { -30738, 10, -4 },
              { -26753, 10, -4 },
              { -5191, 10, -4 },
              { -1206, 10, -4 },
              { -15972, 10, -4 },
              { -134, 10, -3 },
              { 646, 10, -3 },
              { 228, 10, -4 },
              { -32172, 10, -4 },
              { -7872, 10, -4 },
              { -24072, 10, -4 },
              { 1068, 10, -4 },
              { 19807, 10, -4 },
              { 13126, 10, -4 },
              { 31865, 10, -4 },
              { 28524, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                10,
                10,
                12,
                13,
                13,
                14,
                15,
                16,
                18,
                19,
                20,
                21
              },
              aid2 {
                7,
                10,
                7,
                12,
                12,
                14,
                15,
                18,
                19,
                16,
                17,
                17,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 349, 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 1
      },
      {
        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 '00000371E07B80000000000000000000000000000001600000003C60
8000000000005801F400001C00100000000C08C11E0431D0B7CC1000A0032462640082802D2112
A009D8A03874988868A2C09991942008689002C8C8271080000E00000000000000200000000000
000040000000000000'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 "1-benzyl-2-piperazin-1-yl-benzimidazole"
      },
      {
        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 "1-(phenylmethyl)-2-(1-piperazinyl)benzimidazole"
      },
      {
        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 "1-benzyl-2-piperazin-1-ylbenzimidazole"
      },
      {
        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 "1-benzyl-2-piperazin-1-ylbenzimidazole"
      },
      {
        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 "1-(phenylmethyl)-2-piperazin-1-yl-benzimidazole"
      },
      {
        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 "1-benzyl-2-piperazino-benzimidazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)2
0-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PWWDCRQZITYKDV-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 { 28, 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 "292.16879665"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H20N4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "292.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCN1)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCN1)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4"
      },
      {
        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 { 331, 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 "292.16879665"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}