PC-Compounds ::= {
  {
    id {
      id cid 70638641
    },
    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
      },
      element {
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        12
      },
      aid2 {
        13,
        14,
        33,
        34,
        35,
        36,
        37,
        38,
        6,
        7,
        15,
        16,
        8,
        17,
        18,
        9,
        19,
        20,
        10,
        21,
        22,
        10,
        23,
        24,
        25,
        26,
        13,
        27,
        28,
        29,
        14,
        30,
        31,
        32
      },
      order {
        triple,
        triple,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 72222, 10, -4 },
              { 26111, 10, -4 },
              { 60877, 10, -4 },
              { 60877, 10, -4 },
              { 14766, 10, -4 },
              { 6106, 10, -4 },
              { 23426, 10, -4 },
              { 6106, 10, -4 },
              { 23426, 10, -4 },
              { 14766, 10, -4 },
              { 54902, 10, -4 },
              { 879, 10, -3 },
              { 63562, 10, -4 },
              { 17451, 10, -4 },
              { 18751, 10, -4 },
              { 10781, 10, -4 },
              { 3985, 10, -4 },
              { 0, 10, 0 },
              { 29532, 10, -4 },
              { 25547, 10, -4 },
              { 0, 10, 0 },
              { 3985, 10, -4 },
              { 25547, 10, -4 },
              { 29532, 10, -4 },
              { 10781, 10, -4 },
              { 18751, 10, -4 },
              { 51802, 10, -4 },
              { 49532, 10, -4 },
              { 58002, 10, -4 },
              { 569, 10, -3 },
              { 3421, 10, -4 },
              { 1189, 10, -3 },
              { 66246, 10, -4 },
              { 55508, 10, -4 },
              { 60877, 10, -4 },
              { 66246, 10, -4 },
              { 55508, 10, -4 },
              { 60877, 10, -4 }
            },
            y {
              { 73969, 10, -4 },
              { 1992, 10, -3 },
              { 62, 10, -2 },
              { 355, 10, -2 },
              { 64669, 10, -4 },
              { 59669, 10, -4 },
              { 59669, 10, -4 },
              { 49669, 10, -4 },
              { 49669, 10, -4 },
              { 44669, 10, -4 },
              { 63969, 10, -4 },
              { 992, 10, -3 },
              { 68969, 10, -4 },
              { 1492, 10, -3 },
              { 69419, 10, -4 },
              { 69419, 10, -4 },
              { 65495, 10, -4 },
              { 58593, 10, -4 },
              { 58593, 10, -4 },
              { 65495, 10, -4 },
              { 50746, 10, -4 },
              { 43843, 10, -4 },
              { 43843, 10, -4 },
              { 50746, 10, -4 },
              { 3992, 10, -3 },
              { 3992, 10, -3 },
              { 69339, 10, -4 },
              { 60869, 10, -4 },
              { 586, 10, -2 },
              { 15289, 10, -4 },
              { 682, 10, -3 },
              { 4551, 10, -4 },
              { 93, 10, -2 },
              { 93, 10, -2 },
              { 0, 10, 0 },
              { 386, 10, -2 },
              { 386, 10, -2 },
              { 293, 10, -2 }
            }
          }
        }
      }
    },
    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 { 448, 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
00000000000000000000001C001000000008008100000200000000001004000000000000000000
000000000000000000020000000000000000000000010000000000000000000000000000000000
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 "acetonitrile;ammonia;cyclohexane"
      },
      {
        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 "acetonitrile;ammonia;cyclohexane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "acetonitrile;azane;cyclohexane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "acetonitrile;azane;cyclohexane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "azane;cyclohexane;ethanenitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "acetonitrile;ammonia;cyclohexane"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C6H12.2C2H3N.2H3N/c1-2-4-6-5-3-1;2*1-2-3;;/h1-6H2
;2*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 "SMKMTTREWNELOT-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 "200.20009678"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C10H24N4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "200.32"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC#N.CC#N.C1CCCCC1.N.N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC#N.CC#N.C1CCCCC1.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 "200.20009678"
      }
    },
    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 5,
      tautomers -1
    }
  }
}