PC-Compounds ::= {
  {
    id {
      id cid 57215467
    },
    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 {
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        3,
        8,
        9,
        3,
        7,
        29,
        5,
        21,
        6,
        7,
        10,
        22,
        6,
        23,
        24,
        25,
        26,
        27,
        28,
        11,
        30,
        31,
        12,
        32,
        33,
        14,
        34,
        35,
        13,
        36,
        37,
        13,
        38,
        39,
        40,
        41,
        15,
        42,
        43,
        16,
        17,
        18,
        44,
        19,
        45,
        20,
        46,
        20,
        47,
        48
      },
      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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 1,
        top 2,
        bottom 5,
        below 21,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 6,
        top 7,
        bottom 10,
        below 22,
        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 {
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 97942, 10, -4 },
              { 45981, 10, -4 },
              { 68671, 10, -4 },
              { 4386, 10, -3 },
              { 39875, 10, -4 },
              { 58626, 10, -4 },
              { 50656, 10, -4 },
              { 65422, 10, -4 },
              { 69407, 10, -4 },
              { 54641, 10, -4 },
              { 32646, 10, -4 },
              { 24675, 10, -4 },
              { 39441, 10, -4 },
              { 43426, 10, -4 },
              { 74082, 10, -4 },
              { 78067, 10, -4 },
              { 1788, 10, -3 },
              { 13894, 10, -4 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 13894, 10, -4 },
              { 1788, 10, -3 },
              { 69841, 10, -4 },
              { 65856, 10, -4 },
              { 75252, 10, -4 },
              { 89282, 10, -4 },
              { 89282, 10, -4 },
              { 103312, 10, -4 },
              { 103312, 10, -4 }
            },
            y {
              { -175, 10, -2 },
              { -175, 10, -2 },
              { -125, 10, -2 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { -275, 10, -2 },
              { 25, 10, -2 },
              { -175, 10, -2 },
              { -325, 10, -2 },
              { -275, 10, -2 },
              { 125, 10, -2 },
              { 175, 10, -2 },
              { 275, 10, -2 },
              { 125, 10, -2 },
              { 325, 10, -2 },
              { 175, 10, -2 },
              { 275, 10, -2 },
              { -187, 10, -2 },
              { -56, 10, -2 },
              { 3326, 10, -4 },
              { -3577, 10, -4 },
              { 7249, 10, -4 },
              { 7249, 10, -4 },
              { -18326, 10, -4 },
              { -11423, 10, -4 },
              { -237, 10, -2 },
              { -7751, 10, -4 },
              { -7751, 10, -4 },
              { -33326, 10, -4 },
              { -26423, 10, -4 },
              { -3326, 10, -4 },
              { 3577, 10, -4 },
              { -11674, 10, -4 },
              { -18577, 10, -4 },
              { -3725, 10, -3 },
              { -3725, 10, -3 },
              { -26423, 10, -4 },
              { -33326, 10, -4 },
              { 18326, 10, -4 },
              { 11423, 10, -4 },
              { 306, 10, -2 },
              { 63, 10, -2 },
              { 387, 10, -2 },
              { 144, 10, -2 },
              { 306, 10, -2 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                4,
                15,
                15,
                16,
                17,
                18,
                19
              },
              aid2 {
                1,
                10,
                16,
                17,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 267, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 4
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371E07B00000000000000000000000000000000000000003C58
80000000000000010000001C00100000000D00C11804310083C000008002204200000200002000
000888800800888820228091108420002890028888071080C00E00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5-(2-phenylethyl)-2-(1-piperidyl)piperidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5-(2-phenylethyl)-2-(1-piperidinyl)piperidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5-(2-phenylethyl)-2-piperidin-1-ylpiperidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5-(2-phenylethyl)-2-piperidin-1-ylpiperidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5-(2-phenylethyl)-2-piperidin-1-yl-piperidine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5-phenethyl-2-piperidino-piperidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H28N2/c1-3-7-16(8-4-1)9-10-17-11-12-18(19-15-1
7)20-13-5-2-6-14-20/h1,3-4,7-8,17-19H,2,5-6,9-15H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "HEUGDLBUNRRPRM-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 39, 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 "272.225248902"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H28N2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "272.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCN(CC1)C2CCC(CN2)CCC3=CC=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCN(CC1)C2CCC(CN2)CCC3=CC=CC=C3"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 153, 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 "272.225248902"
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}