PC-Compounds ::= {
  {
    id {
      id cid 70499085
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
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        44,
        45,
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        50,
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      },
      element {
        n,
        n,
        n,
        c,
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        c,
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        c,
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        c,
        c,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
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        12,
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        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
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        14,
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        5,
        6,
        22,
        23,
        7,
        24,
        25,
        8,
        26,
        27,
        9,
        28,
        29,
        10,
        30,
        31,
        11,
        32,
        33,
        12,
        34,
        35,
        13,
        36,
        37,
        14,
        38,
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        15,
        40,
        41,
        17,
        42,
        43,
        20,
        44,
        45,
        46,
        47,
        48,
        19,
        49,
        50,
        21,
        51,
        52
      },
      order {
        single,
        single,
        single,
        double,
        single,
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        single,
        single,
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        single,
        single,
        single,
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        single,
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        single,
        single,
        single,
        single,
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        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-unknown
        },
        aid {
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          2,
          3,
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          5,
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          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 3366, 10, -3 },
              { 2, 10, 0 },
              { 80145, 10, -4 },
              { 87576, 10, -4 },
              { 70634, 10, -4 },
              { 97087, 10, -4 },
              { 63203, 10, -4 },
              { 104518, 10, -4 },
              { 53692, 10, -4 },
              { 114029, 10, -4 },
              { 46261, 10, -4 },
              { 12146, 10, -3 },
              { 3675, 10, -3 },
              { 130971, 10, -4 },
              { 2866, 10, -3 },
              { 138403, 10, -4 },
              { 2057, 10, -3 },
              { 2366, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 77234, 10, -4 },
              { 85031, 10, -4 },
              { 90487, 10, -4 },
              { 82691, 10, -4 },
              { 73545, 10, -4 },
              { 65749, 10, -4 },
              { 94176, 10, -4 },
              { 101973, 10, -4 },
              { 60292, 10, -4 },
              { 68089, 10, -4 },
              { 107429, 10, -4 },
              { 99633, 10, -4 },
              { 56603, 10, -4 },
              { 48807, 10, -4 },
              { 111118, 10, -4 },
              { 118915, 10, -4 },
              { 4335, 10, -3 },
              { 51147, 10, -4 },
              { 124371, 10, -4 },
              { 116575, 10, -4 },
              { 12806, 10, -3 },
              { 135857, 10, -4 },
              { 30781, 10, -4 },
              { 34766, 10, -4 },
              { 142551, 10, -4 },
              { 14301, 10, -3 },
              { 134254, 10, -4 },
              { 14674, 10, -4 },
              { 20016, 10, -4 },
              { 1788, 10, -3 },
              { 13894, 10, -4 }
            },
            y {
              { 3758, 10, -4 },
              { 19146, 10, -4 },
              { -31242, 10, -4 },
              { 13748, 10, -4 },
              { 20439, 10, -4 },
              { 16838, 10, -4 },
              { 17349, 10, -4 },
              { 10146, 10, -4 },
              { 2404, 10, -3 },
              { 13237, 10, -4 },
              { 2095, 10, -3 },
              { 6545, 10, -4 },
              { 27641, 10, -4 },
              { 9636, 10, -4 },
              { 24551, 10, -4 },
              { -6242, 10, -4 },
              { 31242, 10, -4 },
              { 9636, 10, -4 },
              { 19146, 10, -4 },
              { -11242, 10, -4 },
              { -21242, 10, -4 },
              { 8273, 10, -4 },
              { 9931, 10, -4 },
              { 25913, 10, -4 },
              { 24256, 10, -4 },
              { 22312, 10, -4 },
              { 20655, 10, -4 },
              { 11874, 10, -4 },
              { 13532, 10, -4 },
              { 4672, 10, -4 },
              { 6329, 10, -4 },
              { 29514, 10, -4 },
              { 27857, 10, -4 },
              { 18711, 10, -4 },
              { 17054, 10, -4 },
              { 15476, 10, -4 },
              { 17133, 10, -4 },
              { 1071, 10, -4 },
              { 2728, 10, -4 },
              { 33116, 10, -4 },
              { 31458, 10, -4 },
              { 19077, 10, -4 },
              { 20734, 10, -4 },
              { -12068, 10, -4 },
              { -5166, 10, -4 },
              { 26635, 10, -4 },
              { 35391, 10, -4 },
              { 3585, 10, -3 },
              { 772, 10, -3 },
              { 24162, 10, -4 },
              { -5416, 10, -4 },
              { -12319, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                18
              },
              aid2 {
                14,
                18,
                14,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
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          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 281, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
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          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
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          datatype uint,
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          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 0
      },
      {
        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 13
      },
      {
        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 '00000371E07B00000000000000000000000000000001600000000000
00000000000000018000001C00000000000800C103042F90170C1000B0041227640000802D1112
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      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2-dodecylimidazol-1-yl)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 "3-(2-dodecyl-1-imidazolyl)propanenitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2-dodecylimidazol-1-yl)propanenitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2-dodecylimidazol-1-yl)propanenitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2-dodecylimidazol-1-yl)propanenitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2-laurylimidazol-1-yl)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/C18H31N3/c1-2-3-4-5-6-7-8-9-10-11-13-18-20-15-17-
21(18)16-12-14-19/h15,17H,2-13,16H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "JJTGYWHFCPRWRP-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 57, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "289.251798002"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H31N3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "289.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCCCCCCCC1=NC=CN1CCC#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCCCCCCCC1=NC=CN1CCC#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 { 416, 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 "289.251798002"
      }
    },
    count {
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      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
    }
  }
}