PC-Compounds ::= {
  {
    id {
      id cid 5534
    },
    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
      },
      element {
        n,
        n,
        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,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13
      },
      aid2 {
        7,
        8,
        11,
        9,
        10,
        12,
        4,
        7,
        15,
        16,
        8,
        17,
        18,
        6,
        9,
        19,
        20,
        10,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        13,
        31,
        32,
        14,
        33,
        34,
        14
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple
      }
    },
    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
        },
        conformers {
          {
            x {
              { 54071, 10, -4 },
              { 2809, 10, -3 },
              { 59071, 10, -4 },
              { 49071, 10, -4 },
              { 2309, 10, -3 },
              { 3309, 10, -3 },
              { 62161, 10, -4 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 3618, 10, -3 },
              { 54071, 10, -4 },
              { 2809, 10, -3 },
              { 45411, 10, -4 },
              { 3675, 10, -3 },
              { 65135, 10, -4 },
              { 58423, 10, -4 },
              { 49719, 10, -4 },
              { 43006, 10, -4 },
              { 17026, 10, -4 },
              { 23738, 10, -4 },
              { 32442, 10, -4 },
              { 39155, 10, -4 },
              { 65261, 10, -4 },
              { 67825, 10, -4 },
              { 40317, 10, -4 },
              { 42881, 10, -4 },
              { 169, 10, -2 },
              { 14336, 10, -4 },
              { 41844, 10, -4 },
              { 3928, 10, -3 },
              { 56192, 10, -4 },
              { 60177, 10, -4 },
              { 2597, 10, -3 },
              { 21984, 10, -4 }
            },
            y {
              { 175, 10, -2 },
              { -175, 10, -2 },
              { 32888, 10, -4 },
              { 32888, 10, -4 },
              { -32888, 10, -4 },
              { -32888, 10, -4 },
              { 23378, 10, -4 },
              { 23378, 10, -4 },
              { -23378, 10, -4 },
              { -23378, 10, -4 },
              { 75, 10, -2 },
              { -75, 10, -2 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { 34178, 10, -4 },
              { 39054, 10, -4 },
              { 39054, 10, -4 },
              { 34178, 10, -4 },
              { -34178, 10, -4 },
              { -39054, 10, -4 },
              { -39054, 10, -4 },
              { -34178, 10, -4 },
              { 18008, 10, -4 },
              { 259, 10, -2 },
              { 259, 10, -2 },
              { 18008, 10, -4 },
              { -18008, 10, -4 },
              { -259, 10, -2 },
              { -259, 10, -2 },
              { -18008, 10, -4 },
              { 1674, 10, -4 },
              { 8577, 10, -4 },
              { -1674, 10, -4 },
              { -8577, 10, -4 }
            }
          }
        }
      }
    },
    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 { 201, 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 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 2
      },
      {
        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 '00000371E0730000000000000000000000000000000162C000000000
00000000000000000000001C00000000000800C100040000030000004010000000000000000000
000000000800000000000080000400000000008000000000000000000000000000000000000000
000000000000000000'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-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine"
      },
      {
        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-[4-(1-pyrrolidinyl)but-2-ynyl]pyrrolidine"
      },
      {
        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-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine"
      },
      {
        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-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine"
      },
      {
        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-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine"
      },
      {
        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-(4-pyrrolidinobut-2-ynyl)pyrrolidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C12H20N2/c1-2-8-13(7-1)11-5-6-12-14-9-3-4-10-14/h
1-4,7-12H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JSUAJTLKVREZHV-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 { 13, 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 "192.162648646"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C12H20N2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "192.30"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCN(C1)CC#CCN2CCCC2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCN(C1)CC#CCN2CCCC2"
      },
      {
        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 { 65, 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 "192.162648646"
      }
    },
    count {
      heavy-atom 14,
      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
    }
  }
}