PC-Compounds ::= {
  {
    id {
      id cid 20485772
    },
    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
      },
      element {
        cl,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        10,
        17,
        34,
        17,
        5,
        6,
        8,
        18,
        7,
        19,
        20,
        7,
        21,
        22,
        23,
        24,
        9,
        25,
        26,
        10,
        11,
        13,
        14,
        27,
        13,
        14,
        15,
        28,
        29,
        16,
        17,
        30,
        31,
        32,
        33
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 12,
        top 16,
        bottom 17,
        below 30,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 48569, 10, -4 },
              { 5564, 10, -3 },
              { 58228, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 41062, 10, -4 },
              { 4258, 10, -3 },
              { 50174, 10, -4 },
              { 61629, 10, -4 },
              { 54035, 10, -4 },
              { 59833, 10, -4 },
              { 64217, 10, -4 },
              { 31215, 10, -4 },
              { 352, 10, -2 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 3176, 10, -3 },
              { 23291, 10, -4 },
              { 2556, 10, -3 },
              { 5135, 10, -3 }
            },
            y {
              { -1172, 10, -3 },
              { 3328, 10, -3 },
              { 1828, 10, -3 },
              { -2672, 10, -3 },
              { -3638, 10, -3 },
              { -24132, 10, -4 },
              { -33791, 10, -4 },
              { -2172, 10, -3 },
              { -1172, 10, -3 },
              { -672, 10, -3 },
              { -672, 10, -3 },
              { 828, 10, -3 },
              { 328, 10, -3 },
              { 328, 10, -3 },
              { 1828, 10, -3 },
              { 2328, 10, -3 },
              { 2328, 10, -3 },
              { -30495, 10, -4 },
              { -37984, 10, -4 },
              { -42368, 10, -4 },
              { -22527, 10, -4 },
              { -18143, 10, -4 },
              { -3978, 10, -3 },
              { -32187, 10, -4 },
              { -20644, 10, -4 },
              { -27546, 10, -4 },
              { -982, 10, -3 },
              { 638, 10, -3 },
              { 638, 10, -3 },
              { 2448, 10, -3 },
              { 28649, 10, -4 },
              { 2638, 10, -3 },
              { 1791, 10, -3 },
              { 3638, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy
              },
              aid1 {
                9,
                9,
                10,
                11,
                12,
                12,
                15
              },
              aid2 {
                10,
                11,
                13,
                14,
                13,
                14,
                16
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 275, 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 '00000371E07030000400000000000000000000006000000000003000
00000000000000010000001A02000800000D02809820320880000200880220D208000200002005
0008880100028808203281171080600024C00108880788C8E08EC0000020000100008000004000
020000000000000000'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 "2-[3-chloro-4-(cyclobutylmethyl)phenyl]propanoic acid"
      },
      {
        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 "2-[3-chloro-4-(cyclobutylmethyl)phenyl]propanoic acid"
      },
      {
        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 "2-[3-chloro-4-(cyclobutylmethyl)phenyl]propanoic acid"
      },
      {
        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 "2-[3-chloro-4-(cyclobutylmethyl)phenyl]propanoic acid"
      },
      {
        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 "2-[3-chloranyl-4-(cyclobutylmethyl)phenyl]propanoic acid"
      },
      {
        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 "2-[3-chloro-4-(cyclobutylmethyl)phenyl]propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C14H17ClO2/c1-9(14(16)17)11-5-6-12(13(15)8-11)7-1
0-3-2-4-10/h5-6,8-10H,2-4,7H2,1H3,(H,16,17)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CWVGHWXJVFKKEL-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 { 45, 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 "252.0917075"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H17ClO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "252.73"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C1=CC(=C(C=C1)CC2CCC2)Cl)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C1=CC(=C(C=C1)CC2CCC2)Cl)C(=O)O"
      },
      {
        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 { 373, 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 "252.0917075"
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}