PC-Compounds ::= {
  {
    id {
      id cid 62751
    },
    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 {
        s,
        n,
        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,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17
      },
      aid2 {
        11,
        17,
        3,
        8,
        9,
        4,
        5,
        11,
        6,
        18,
        19,
        7,
        20,
        21,
        10,
        22,
        23,
        10,
        24,
        25,
        12,
        26,
        27,
        13,
        28,
        29,
        30,
        31,
        15,
        14,
        32,
        33,
        14,
        34,
        35,
        36,
        37,
        16,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 52153, 10, -4 },
              { 35, 10, -1 },
              { 4, 10, 0 },
              { 3134, 10, -3 },
              { 4866, 10, -3 },
              { 3134, 10, -3 },
              { 4866, 10, -3 },
              { 4, 10, 0 },
              { 25, 10, -1 },
              { 4, 10, 0 },
              { 49397, 10, -4 },
              { 35, 10, -1 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 57687, 10, -4 },
              { 65567, 10, -4 },
              { 62147, 10, -4 },
              { 29219, 10, -4 },
              { 25234, 10, -4 },
              { 54766, 10, -4 },
              { 50781, 10, -4 },
              { 25234, 10, -4 },
              { 29219, 10, -4 },
              { 50781, 10, -4 },
              { 54766, 10, -4 },
              { 4475, 10, -3 },
              { 4475, 10, -3 },
              { 19174, 10, -4 },
              { 26077, 10, -4 },
              { 36015, 10, -4 },
              { 43985, 10, -4 },
              { 40826, 10, -4 },
              { 33923, 10, -4 },
              { 1525, 10, -3 },
              { 1525, 10, -3 },
              { 26077, 10, -4 },
              { 19174, 10, -4 },
              { 57904, 10, -4 },
              { 71527, 10, -4 },
              { 65614, 10, -4 }
            },
            y {
              { 10042, 10, -4 },
              { 567, 10, -3 },
              { -299, 10, -3 },
              { -799, 10, -3 },
              { -799, 10, -3 },
              { -1799, 10, -3 },
              { -1799, 10, -3 },
              { 1433, 10, -3 },
              { 567, 10, -3 },
              { -2299, 10, -3 },
              { 43, 10, -3 },
              { 2299, 10, -3 },
              { 1433, 10, -3 },
              { 2299, 10, -3 },
              { -5162, 10, -4 },
              { 995, 10, -4 },
              { 10391, 10, -4 },
              { -2164, 10, -4 },
              { -9067, 10, -4 },
              { -9067, 10, -4 },
              { -2164, 10, -4 },
              { -16914, 10, -4 },
              { -23816, 10, -4 },
              { -23816, 10, -4 },
              { -16914, 10, -4 },
              { 10345, 10, -4 },
              { 18315, 10, -4 },
              { 3549, 10, -4 },
              { -436, 10, -4 },
              { -2774, 10, -3 },
              { -2774, 10, -3 },
              { 25111, 10, -4 },
              { 29096, 10, -4 },
              { 18315, 10, -4 },
              { 10345, 10, -4 },
              { 29096, 10, -4 },
              { 25111, 10, -4 },
              { -11358, 10, -4 },
              { -714, 10, -4 },
              { 15532, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                11,
                15,
                16
              },
              aid2 {
                11,
                17,
                15,
                16,
                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 { 241, 10, 0 }
      },
      {
        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 2
      },
      {
        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 '00000371E07200004000000000000000000000000001200000003C40
00000000000000018000001C04000000000C88C55004B001830000088400204200008300802008
10488818080488082022A09111840008608000A888071080800E00000000000000000000000000
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-(2-thienyl)cyclohexyl]piperidine"
      },
      {
        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-thiophen-2-ylcyclohexyl)piperidine"
      },
      {
        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-thiophen-2-ylcyclohexyl)piperidine"
      },
      {
        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-thiophen-2-ylcyclohexyl)piperidine"
      },
      {
        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-thiophen-2-ylcyclohexyl)piperidine"
      },
      {
        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-(2-thienyl)cyclohexyl]piperidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5
-2-6-12-16/h7-8,13H,1-6,9-12H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JUZZEWSCNBCFRL-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 39, 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 "249.15512091"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H23NS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "249.4"
      },
      {
        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=CS2)N3CCCCC3"
      },
      {
        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=CS2)N3CCCCC3"
      },
      {
        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 { 315, 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 "249.15512091"
      }
    },
    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
    }
  }
}