PC-Compounds ::= {
  {
    id {
      id cid 70829923
    },
    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
      },
      element {
        cl,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        5,
        8,
        19,
        21,
        6,
        7,
        9,
        22,
        8,
        10,
        13,
        8,
        14,
        11,
        23,
        24,
        15,
        25,
        26,
        12,
        27,
        28,
        17,
        21,
        29,
        16,
        30,
        31,
        32,
        33,
        34,
        18,
        35,
        36,
        37,
        38,
        20,
        39,
        40,
        41,
        42,
        43,
        19,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        double,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 6,
        top 7,
        bottom 9,
        below 22,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 1,
        top 8,
        bottom 10,
        below 13,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 7,
        top 17,
        bottom 21,
        below 29,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 81962, 10, -4 },
              { 80622, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 80622, 10, -4 },
              { 61962, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 49966, 10, -4 },
              { 41996, 10, -4 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 65856, 10, -4 },
              { 69841, 10, -4 },
              { 3732, 10, -3 },
              { 86728, 10, -4 },
              { 82742, 10, -4 },
              { 61962, 10, -4 },
              { 55762, 10, -4 },
              { 61962, 10, -4 },
              { 57932, 10, -4 },
              { 42881, 10, -4 },
              { 40611, 10, -4 },
              { 49081, 10, -4 },
              { 74516, 10, -4 },
              { 78501, 10, -4 },
              { 3112, 10, -3 },
              { 3732, 10, -3 },
              { 4352, 10, -3 },
              { 71962, 10, -4 },
              { 85991, 10, -4 },
              { 86182, 10, -4 },
              { 94651, 10, -4 },
              { 92382, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 15, 10, -1 },
              { 2, 10, 0 },
              { 1, 10, 0 },
              { 0, 10, 0 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { -15, 10, -1 },
              { 0, 10, 0 },
              { 25, 10, -1 },
              { -5, 10, -1 },
              { -25, 10, -1 },
              { -0, 10, 0 },
              { 3, 10, 0 },
              { 25, 10, -1 },
              { -3, 10, 0 },
              { 15, 10, -1 },
              { 162, 10, -2 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { -5826, 10, -4 },
              { 1077, 10, -4 },
              { -8923, 10, -4 },
              { -15826, 10, -4 },
              { 162, 10, -2 },
              { -16077, 10, -4 },
              { -9174, 10, -4 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { -62, 10, -2 },
              { 281, 10, -2 },
              { 369, 10, -4 },
              { -81, 10, -2 },
              { -10369, 10, -4 },
              { -23923, 10, -4 },
              { -30826, 10, -4 },
              { -0, 10, 0 },
              { -62, 10, -2 },
              { -0, 10, 0 },
              { 362, 10, -2 },
              { 281, 10, -2 },
              { -35369, 10, -4 },
              { -331, 10, -2 },
              { -24631, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                wavy,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                5,
                6,
                6,
                11,
                14,
                18
              },
              aid2 {
                8,
                19,
                9,
                1,
                8,
                14,
                17,
                18,
                19
              }
            }
          }
        }
      }
    },
    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 { 348, 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 2
      },
      {
        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 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 8
      },
      {
        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 '00000371E07B00000400000000000000000000000000000000002C00
00000000000000018000001C02000000000D0AC11E043E8092081000B007346744008280203102
2008D82038669808A0E2C19191C42008608000C8C80F1080C00E80000000000000000000000000
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 "4-[2-(1-chloro-1-methyl-pentyl)-3-pyridyl]-2-methyl-hexane
nitrile"
      },
      {
        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 "4-[2-(2-chlorohexan-2-yl)-3-pyridinyl]-2-methylhexanenitri
le"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(2-chlorohexan-2-yl)pyridin-3-yl]-2-methylhexanenitri
le"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(2-chlorohexan-2-yl)pyridin-3-yl]-2-methylhexanenitri
le"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(2-chloranylhexan-2-yl)pyridin-3-yl]-2-methyl-hexanen
itrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(1-chloro-1-methyl-pentyl)-3-pyridyl]-2-methyl-hexane
nitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H27ClN2/c1-5-7-10-18(4,19)17-16(9-8-11-21-17)1
5(6-2)12-14(3)13-20/h8-9,11,14-15H,5-7,10,12H2,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "TVFJGZATVRQBJQ-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 { 5, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "306.1862766"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H27ClN2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "306.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCC(C)(C1=C(C=CC=N1)C(CC)CC(C)C#N)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCC(C)(C1=C(C=CC=N1)C(CC)CC(C)C#N)Cl"
      },
      {
        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 { 367, 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 "306.1862766"
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}