PC-Compounds ::= {
  {
    id {
      id cid 70638852
    },
    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,
        44
      },
      element {
        n,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        17,
        18,
        39,
        40,
        41,
        42,
        43,
        44,
        7,
        8,
        11,
        7,
        9,
        12,
        19,
        10,
        20,
        10,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        15,
        17,
        29,
        30,
        16,
        18,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38
      },
      order {
        triple,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          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,
          44
        },
        conformers {
          {
            x {
              { 8807, 10, -3 },
              { 8807, 10, -3 },
              { 72394, 10, -4 },
              { 1836, 10, -3 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 3135, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 70749, 10, -4 },
              { 70749, 10, -4 },
              { 62089, 10, -4 },
              { 62089, 10, -4 },
              { 79409, 10, -4 },
              { 79409, 10, -4 },
              { 866, 10, -3 },
              { 2269, 10, -3 },
              { 3672, 10, -3 },
              { 3672, 10, -3 },
              { 2269, 10, -4 },
              { 0, 10, 0 },
              { 8469, 10, -4 },
              { 2889, 10, -3 },
              { 2269, 10, -3 },
              { 1649, 10, -3 },
              { 66764, 10, -4 },
              { 74734, 10, -4 },
              { 66764, 10, -4 },
              { 74734, 10, -4 },
              { 65189, 10, -4 },
              { 5672, 10, -3 },
              { 58989, 10, -4 },
              { 65189, 10, -4 },
              { 5672, 10, -3 },
              { 58989, 10, -4 },
              { 77764, 10, -4 },
              { 67025, 10, -4 },
              { 72394, 10, -4 },
              { 23729, 10, -4 },
              { 1299, 10, -3 },
              { 1836, 10, -3 }
            },
            y {
              { 4405, 10, -3 },
              { 79168, 10, -4 },
              { 62, 10, -2 },
              { 10119, 10, -4 },
              { 44419, 10, -4 },
              { 59419, 10, -4 },
              { 54419, 10, -4 },
              { 39419, 10, -4 },
              { 54419, 10, -4 },
              { 44419, 10, -4 },
              { 39419, 10, -4 },
              { 69419, 10, -4 },
              { 3405, 10, -3 },
              { 69168, 10, -4 },
              { 3905, 10, -3 },
              { 74168, 10, -4 },
              { 3905, 10, -3 },
              { 74168, 10, -4 },
              { 57519, 10, -4 },
              { 33219, 10, -4 },
              { 57519, 10, -4 },
              { 41319, 10, -4 },
              { 44788, 10, -4 },
              { 36319, 10, -4 },
              { 3405, 10, -3 },
              { 69419, 10, -4 },
              { 75619, 10, -4 },
              { 69419, 10, -4 },
              { 293, 10, -2 },
              { 293, 10, -2 },
              { 64419, 10, -4 },
              { 64419, 10, -4 },
              { 44419, 10, -4 },
              { 4215, 10, -3 },
              { 3368, 10, -3 },
              { 79538, 10, -4 },
              { 77268, 10, -4 },
              { 68799, 10, -4 },
              { 93, 10, -2 },
              { 93, 10, -2 },
              { 0, 10, 0 },
              { 13219, 10, -4 },
              { 13219, 10, -4 },
              { 3919, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                9
              },
              aid2 {
                7,
                8,
                7,
                9,
                10,
                10
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 969, 10, -1 }
      },
      {
        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 4
      },
      {
        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 2
      },
      {
        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 0
      },
      {
        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 '00000371E07380000000000000000000000000000000000000003000
00000000000000010000001C00100000000C008118003200800000009006204200000200002000
0008880000008808A0228011108020002080000888070080400E00000200000000000000040000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ammonia;m-xylene;propanenitrile"
      },
      {
        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 "ammonia;propanenitrile;1,3-xylene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "azane;propanenitrile;1,3-xylene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "azane;propanenitrile;1,3-xylene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "azane;1,3-dimethylbenzene;propanenitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ammonia;m-xylene;propionitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C8H10.2C3H5N.2H3N/c1-7-4-3-5-8(2)6-7;2*1-2-3-4;;/
h3-6H,1-2H3;2*2H2,1H3;2*1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "CNBFQLHBZROMRD-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 "250.21574685"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H26N4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "250.38"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC#N.CCC#N.CC1=CC(=CC=C1)C.N.N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC#N.CCC#N.CC1=CC(=CC=C1)C.N.N"
      },
      {
        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 { 496, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "250.21574685"
      }
    },
    count {
      heavy-atom 18,
      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 5,
      tautomers -1
    }
  }
}