PC-Compounds ::= {
  {
    id {
      id cid 70348593
    },
    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,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63
      },
      element {
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25
      },
      aid2 {
        62,
        63,
        14,
        20,
        22,
        15,
        21,
        23,
        22,
        24,
        23,
        25,
        8,
        10,
        26,
        27,
        9,
        11,
        28,
        29,
        12,
        30,
        31,
        13,
        32,
        33,
        14,
        34,
        35,
        15,
        36,
        37,
        16,
        38,
        39,
        17,
        40,
        41,
        42,
        43,
        44,
        45,
        18,
        46,
        47,
        19,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        24,
        56,
        25,
        57,
        58,
        59,
        60,
        61
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63
        },
        conformers {
          {
            x {
              { 89251, 10, -4 },
              { 32181, 10, -4 },
              { 98348, 10, -4 },
              { 37181, 10, -4 },
              { 103348, 10, -4 },
              { 23521, 10, -4 },
              { 89688, 10, -4 },
              { 1486, 10, -3 },
              { 81028, 10, -4 },
              { 23521, 10, -4 },
              { 89688, 10, -4 },
              { 1486, 10, -3 },
              { 81028, 10, -4 },
              { 32181, 10, -4 },
              { 98348, 10, -4 },
              { 62, 10, -2 },
              { 72368, 10, -4 },
              { 62, 10, -2 },
              { 72368, 10, -4 },
              { 24091, 10, -4 },
              { 90258, 10, -4 },
              { 40271, 10, -4 },
              { 106438, 10, -4 },
              { 27181, 10, -4 },
              { 93348, 10, -4 },
              { 25641, 10, -4 },
              { 29626, 10, -4 },
              { 91808, 10, -4 },
              { 95794, 10, -4 },
              { 1274, 10, -3 },
              { 8754, 10, -4 },
              { 78907, 10, -4 },
              { 74922, 10, -4 },
              { 214, 10, -2 },
              { 17415, 10, -4 },
              { 87568, 10, -4 },
              { 83582, 10, -4 },
              { 16981, 10, -4 },
              { 20966, 10, -4 },
              { 83148, 10, -4 },
              { 87134, 10, -4 },
              { 34301, 10, -4 },
              { 38287, 10, -4 },
              { 100469, 10, -4 },
              { 104454, 10, -4 },
              { 4079, 10, -4 },
              { 94, 10, -4 },
              { 70247, 10, -4 },
              { 66262, 10, -4 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 124, 10, -2 },
              { 66168, 10, -4 },
              { 72368, 10, -4 },
              { 78568, 10, -4 },
              { 18194, 10, -4 },
              { 84362, 10, -4 },
              { 46168, 10, -4 },
              { 112335, 10, -4 },
              { 23536, 10, -4 },
              { 89704, 10, -4 },
              { 94621, 10, -4 },
              { 83882, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 737, 10, -2 },
              { 862, 10, -2 },
              { 89088, 10, -4 },
              { 101588, 10, -4 },
              { 487, 10, -2 },
              { 612, 10, -2 },
              { 437, 10, -2 },
              { 562, 10, -2 },
              { 587, 10, -2 },
              { 712, 10, -2 },
              { 337, 10, -2 },
              { 462, 10, -2 },
              { 637, 10, -2 },
              { 762, 10, -2 },
              { 287, 10, -2 },
              { 412, 10, -2 },
              { 187, 10, -2 },
              { 312, 10, -2 },
              { 79578, 10, -4 },
              { 92078, 10, -4 },
              { 79578, 10, -4 },
              { 92078, 10, -4 },
              { 89088, 10, -4 },
              { 101588, 10, -4 },
              { 42874, 10, -4 },
              { 49777, 10, -4 },
              { 55374, 10, -4 },
              { 62277, 10, -4 },
              { 49526, 10, -4 },
              { 42623, 10, -4 },
              { 62026, 10, -4 },
              { 55123, 10, -4 },
              { 64526, 10, -4 },
              { 57623, 10, -4 },
              { 77026, 10, -4 },
              { 70123, 10, -4 },
              { 27874, 10, -4 },
              { 34777, 10, -4 },
              { 40374, 10, -4 },
              { 47277, 10, -4 },
              { 57874, 10, -4 },
              { 64777, 10, -4 },
              { 70374, 10, -4 },
              { 77277, 10, -4 },
              { 34526, 10, -4 },
              { 27623, 10, -4 },
              { 47026, 10, -4 },
              { 40123, 10, -4 },
              { 187, 10, -2 },
              { 125, 10, -2 },
              { 187, 10, -2 },
              { 312, 10, -2 },
              { 25, 10, -1 },
              { 312, 10, -2 },
              { 77662, 10, -4 },
              { 90162, 10, -4 },
              { 77662, 10, -4 },
              { 90162, 10, -4 },
              { 94104, 10, -4 },
              { 106604, 10, -4 },
              { 31, 10, -2 },
              { 31, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                4,
                4,
                5,
                5,
                20,
                21
              },
              aid2 {
                20,
                22,
                21,
                23,
                22,
                24,
                23,
                25,
                24,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 104, 10, 0 }
      },
      {
        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 3
      },
      {
        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 1
      },
      {
        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 12
      },
      {
        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 '00000371F07BA000000000000000000000000000000162C000000000
0000000000000001E000001C00000800000800C102042F90170C1000A0001027640000802D1112
A00940001830008048020088001400000800028000211080000000000000000000000000000000
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 "1-heptylimidazole;hydrate"
      },
      {
        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 "1-heptylimidazole;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-heptylimidazole;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-heptylimidazole;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-heptylimidazole;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-heptylimidazole;hydrate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/2C10H18N2.H2O/c2*1-2-3-4-5-6-8-12-9-7-11-10-12;/h
2*7,9-10H,2-6,8H2,1H3;1H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "BMKOLWXNLRNONX-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 "350.30456185"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H38N4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "350.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCCN1C=CN=C1.CCCCCCCN1C=CN=C1.O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCCN1C=CN=C1.CCCCCCCN1C=CN=C1.O"
      },
      {
        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 { 366, 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 "350.30456185"
      }
    },
    count {
      heavy-atom 25,
      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 3,
      tautomers -1
    }
  }
}