PC-Compounds ::= {
  {
    id {
      id cid 62436
    },
    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
      },
      element {
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17
      },
      aid2 {
        2,
        7,
        8,
        3,
        4,
        10,
        5,
        18,
        19,
        6,
        20,
        21,
        9,
        22,
        23,
        9,
        24,
        25,
        11,
        26,
        27,
        12,
        28,
        29,
        30,
        31,
        13,
        14,
        12,
        32,
        33,
        34,
        35,
        15,
        36,
        16,
        37,
        17,
        38,
        17,
        39,
        40
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 49397, 10, -4 },
              { 4, 10, 0 },
              { 3134, 10, -3 },
              { 4866, 10, -3 },
              { 3134, 10, -3 },
              { 4866, 10, -3 },
              { 57687, 10, -4 },
              { 52153, 10, -4 },
              { 4, 10, 0 },
              { 35, 10, -1 },
              { 65567, 10, -4 },
              { 62147, 10, -4 },
              { 4, 10, 0 },
              { 25, 10, -1 },
              { 35, 10, -1 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 29219, 10, -4 },
              { 25234, 10, -4 },
              { 54766, 10, -4 },
              { 50781, 10, -4 },
              { 25234, 10, -4 },
              { 29219, 10, -4 },
              { 50781, 10, -4 },
              { 54766, 10, -4 },
              { 53702, 10, -4 },
              { 61994, 10, -4 },
              { 52586, 10, -4 },
              { 46048, 10, -4 },
              { 36015, 10, -4 },
              { 43985, 10, -4 },
              { 68853, 10, -4 },
              { 7114, 10, -3 },
              { 68163, 10, -4 },
              { 61284, 10, -4 },
              { 462, 10, -2 },
              { 219, 10, -2 },
              { 381, 10, -2 },
              { 138, 10, -2 },
              { 219, 10, -2 }
            },
            y {
              { 43, 10, -3 },
              { -299, 10, -3 },
              { -799, 10, -3 },
              { -799, 10, -3 },
              { -1799, 10, -3 },
              { -1799, 10, -3 },
              { -5162, 10, -4 },
              { 10042, 10, -4 },
              { -2299, 10, -3 },
              { 567, 10, -3 },
              { 995, 10, -4 },
              { 10391, 10, -4 },
              { 1433, 10, -3 },
              { 567, 10, -3 },
              { 2299, 10, -3 },
              { 1433, 10, -3 },
              { 2299, 10, -3 },
              { -2164, 10, -4 },
              { -9067, 10, -4 },
              { -9067, 10, -4 },
              { -2164, 10, -4 },
              { -16914, 10, -4 },
              { -23816, 10, -4 },
              { -23816, 10, -4 },
              { -16914, 10, -4 },
              { -9912, 10, -4 },
              { -9622, 10, -4 },
              { 16227, 10, -4 },
              { 11119, 10, -4 },
              { -2774, 10, -3 },
              { -2774, 10, -3 },
              { -4263, 10, -4 },
              { 3712, 10, -4 },
              { 11891, 10, -4 },
              { 16531, 10, -4 },
              { 1433, 10, -3 },
              { 301, 10, -4 },
              { 2836, 10, -3 },
              { 1433, 10, -3 },
              { 2836, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                13,
                14,
                15,
                16
              },
              aid2 {
                13,
                14,
                15,
                16,
                17,
                17
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 23, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371E07A00000000000000000000000000000001600000003060
00000000000000010000001C00000000000C88C118043000830000008002204200008200002000
000888000804880820228091118420086080008888071080C00E80000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-phenylcyclohexyl)pyrrolidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-phenylcyclohexyl)pyrrolidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-phenylcyclohexyl)pyrrolidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-phenylcyclohexyl)pyrrolidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-phenylcyclohexyl)pyrrolidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-phenylcyclohexyl)pyrrolidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-
7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FYOWWXMGDATDQY-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 33, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "229.183049738"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H23N"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "229.36"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCC(CC1)(C2=CC=CC=C2)N3CCCC3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCC(CC1)(C2=CC=CC=C2)N3CCCC3"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 32, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "229.183049738"
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}