PC-Compounds ::= {
  {
    id {
      id cid 53518650
    },
    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
      },
      element {
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19
      },
      aid2 {
        9,
        4,
        7,
        9,
        10,
        16,
        19,
        5,
        8,
        20,
        6,
        21,
        22,
        7,
        23,
        24,
        25,
        26,
        11,
        12,
        10,
        13,
        14,
        27,
        15,
        28,
        18,
        29,
        17,
        30,
        17,
        31,
        18,
        32,
        33,
        34,
        35,
        36,
        37
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 2,
        top 5,
        bottom 8,
        below 20,
        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
        },
        conformers {
          {
            x {
              { 40134, 10, -4 },
              { 51724, 10, -4 },
              { 35827, 10, -4 },
              { 59814, 10, -4 },
              { 67904, 10, -4 },
              { 64814, 10, -4 },
              { 54814, 10, -4 },
              { 59814, 10, -4 },
              { 42213, 10, -4 },
              { 34782, 10, -4 },
              { 51153, 10, -4 },
              { 68474, 10, -4 },
              { 25, 10, -1 },
              { 51153, 10, -4 },
              { 68474, 10, -4 },
              { 26691, 10, -4 },
              { 59814, 10, -4 },
              { 2, 10, 0 },
              { 44487, 10, -4 },
              { 65338, 10, -4 },
              { 71004, 10, -4 },
              { 73568, 10, -4 },
              { 70878, 10, -4 },
              { 64166, 10, -4 },
              { 55462, 10, -4 },
              { 48749, 10, -4 },
              { 45784, 10, -4 },
              { 73843, 10, -4 },
              { 22478, 10, -4 },
              { 45784, 10, -4 },
              { 73843, 10, -4 },
              { 25402, 10, -4 },
              { 59814, 10, -4 },
              { 13834, 10, -4 },
              { 47587, 10, -4 },
              { 49856, 10, -4 },
              { 41387, 10, -4 }
            },
            y {
              { -4206, 10, -4 },
              { 8666, 10, -4 },
              { 22212, 10, -4 },
              { 2788, 10, -4 },
              { 8666, 10, -4 },
              { 18176, 10, -4 },
              { 18176, 10, -4 },
              { -7212, 10, -4 },
              { 5576, 10, -4 },
              { 12267, 10, -4 },
              { -12212, 10, -4 },
              { -12212, 10, -4 },
              { 10188, 10, -4 },
              { -22212, 10, -4 },
              { -22212, 10, -4 },
              { 26279, 10, -4 },
              { -27212, 10, -4 },
              { 18848, 10, -4 },
              { 27212, 10, -4 },
              { -27, 10, -4 },
              { 3296, 10, -4 },
              { 11188, 10, -4 },
              { 19465, 10, -4 },
              { 24342, 10, -4 },
              { 24342, 10, -4 },
              { 19465, 10, -4 },
              { -9112, 10, -4 },
              { -9112, 10, -4 },
              { 4524, 10, -4 },
              { -25312, 10, -4 },
              { -25312, 10, -4 },
              { 32344, 10, -4 },
              { -33412, 10, -4 },
              { 19496, 10, -4 },
              { 21843, 10, -4 },
              { 30312, 10, -4 },
              { 32582, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                8,
                8,
                10,
                11,
                12,
                13,
                14,
                15,
                16
              },
              aid2 {
                10,
                16,
                8,
                11,
                12,
                13,
                14,
                15,
                18,
                17,
                17,
                18
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        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 { 325, 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 1
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value binary '00000371E07B2000000000000000000000000000000162C000003000
0000000000000001C000001E00000000000C28C19E043E80930C1000A803357754008280203702
2008D821B864D80860F2C095B1942108608600C8C9871881800E00000000000000000000000000
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 "(1-methylpyrrol-2-yl)-(2-phenylpyrrolidin-1-yl)methanone"
      },
      {
        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 "(1-methyl-2-pyrrolyl)-(2-phenyl-1-pyrrolidinyl)methanone"
      },
      {
        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 "(1-methylpyrrol-2-yl)-(2-phenylpyrrolidin-1-yl)methanone"
      },
      {
        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 "(1-methylpyrrol-2-yl)-(2-phenylpyrrolidin-1-yl)methanone"
      },
      {
        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 "(1-methylpyrrol-2-yl)-(2-phenylpyrrolidin-1-yl)methanone"
      },
      {
        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 "(1-methylpyrrol-2-yl)-(2-phenylpyrrolidino)methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H18N2O/c1-17-11-5-10-15(17)16(19)18-12-6-9-14(
18)13-7-3-2-4-8-13/h2-5,7-8,10-11,14H,6,9,12H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "OFBAUPSFXBLBBH-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 { 25, 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 "254.141913202"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H18N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "254.33"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN1C=CC=C1C(=O)N2CCCC2C3=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 "CN1C=CC=C1C(=O)N2CCCC2C3=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 { 252, 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 "254.141913202"
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}