PC-Compounds ::= {
  {
    id {
      id cid 64517
    },
    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,
        49,
        50,
        51
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24
      },
      aid2 {
        25,
        17,
        18,
        18,
        19,
        20,
        6,
        16,
        41,
        10,
        11,
        12,
        10,
        13,
        14,
        26,
        11,
        13,
        15,
        27,
        12,
        14,
        15,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        17,
        42,
        43,
        44,
        45,
        19,
        46,
        47,
        21,
        22,
        23,
        48,
        24,
        49,
        25,
        50,
        25,
        51
      },
      order {
        single,
        single,
        single,
        double,
        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,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { 97352, 10, -4 },
              { 5405, 10, -3 },
              { 4539, 10, -3 },
              { 62711, 10, -4 },
              { 3673, 10, -3 },
              { 3673, 10, -3 },
              { 45092, 10, -4 },
              { 29819, 10, -4 },
              { 28368, 10, -4 },
              { 45092, 10, -4 },
              { 29819, 10, -4 },
              { 28368, 10, -4 },
              { 38876, 10, -4 },
              { 3673, 10, -3 },
              { 2, 10, 0 },
              { 4539, 10, -3 },
              { 4539, 10, -3 },
              { 5405, 10, -3 },
              { 62711, 10, -4 },
              { 71371, 10, -4 },
              { 71371, 10, -4 },
              { 80031, 10, -4 },
              { 80031, 10, -4 },
              { 88691, 10, -4 },
              { 88691, 10, -4 },
              { 51016, 10, -4 },
              { 28478, 10, -4 },
              { 33444, 10, -4 },
              { 51198, 10, -4 },
              { 47212, 10, -4 },
              { 26383, 10, -4 },
              { 23885, 10, -4 },
              { 26247, 10, -4 },
              { 22262, 10, -4 },
              { 35782, 10, -4 },
              { 44127, 10, -4 },
              { 3303, 10, -3 },
              { 4043, 10, -3 },
              { 15188, 10, -4 },
              { 18068, 10, -4 },
              { 31361, 10, -4 },
              { 47511, 10, -4 },
              { 51496, 10, -4 },
              { 4327, 10, -3 },
              { 39284, 10, -4 },
              { 64831, 10, -4 },
              { 68816, 10, -4 },
              { 66001, 10, -4 },
              { 80031, 10, -4 },
              { 80031, 10, -4 },
              { 94061, 10, -4 }
            },
            y {
              { 49301, 10, -4 },
              { 4301, 10, -4 },
              { 19301, 10, -4 },
              { 29301, 10, -4 },
              { -15699, 10, -4 },
              { -25699, 10, -4 },
              { -40182, 10, -4 },
              { -44533, 10, -4 },
              { -40182, 10, -4 },
              { -30527, 10, -4 },
              { -3408, 10, -3 },
              { -30527, 10, -4 },
              { -49301, 10, -4 },
              { -4321, 10, -3 },
              { -4501, 10, -3 },
              { -10699, 10, -4 },
              { -699, 10, -4 },
              { 14301, 10, -4 },
              { 19301, 10, -4 },
              { 34301, 10, -4 },
              { 44301, 10, -4 },
              { 29301, 10, -4 },
              { 49301, 10, -4 },
              { 34301, 10, -4 },
              { 44301, 10, -4 },
              { -42009, 10, -4 },
              { -50586, 10, -4 },
              { -36622, 10, -4 },
              { -31604, 10, -4 },
              { -24701, 10, -4 },
              { -2892, 10, -3 },
              { -35875, 10, -4 },
              { -24701, 10, -4 },
              { -31603, 10, -4 },
              { -54674, 10, -4 },
              { -52597, 10, -4 },
              { -48185, 10, -4 },
              { -48185, 10, -4 },
              { -41101, 10, -4 },
              { -50901, 10, -4 },
              { -12599, 10, -4 },
              { -16525, 10, -4 },
              { -9622, 10, -4 },
              { 5127, 10, -4 },
              { -1776, 10, -4 },
              { 13475, 10, -4 },
              { 20378, 10, -4 },
              { 47401, 10, -4 },
              { 23101, 10, -4 },
              { 55501, 10, -4 },
              { 31201, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                20,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 434, 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 4
      },
      {
        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 1
      },
      {
        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 8
      },
      {
        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 '00000371E07A30000400000000000000000000000000000000003060
C1830000000000010000001E02100000000D8EE19026300E82C00400880020D208020208002025
000888804E0A880F262285B31E873820A4D0119AA80790C0C00E00200000000000000040048000
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 "2-(1-adamantylamino)ethyl 2-(4-chlorophenoxy)acetate"
      },
      {
        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 "2-(4-chlorophenoxy)acetic acid 2-(1-adamantylamino)ethyl
 ester"
      },
      {
        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 "2-(1-adamantylamino)ethyl 2-(4-chlorophenoxy)acetate"
      },
      {
        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 "2-(1-adamantylamino)ethyl 2-(4-chlorophenoxy)acetate"
      },
      {
        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 "2-(1-adamantylamino)ethyl 2-(4-chloranylphenoxy)ethanoate"
      },
      {
        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 "2-(4-chlorophenoxy)acetic acid 2-(1-adamantylamino)ethyl
 ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6
-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PLSMXIQMWYSHIV-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 { 47, 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 "363.1601214"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H26ClNO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "363.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C2CC3CC1CC(C2)(C3)NCCOC(=O)COC4=CC=C(C=C4)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C2CC3CC1CC(C2)(C3)NCCOC(=O)COC4=CC=C(C=C4)Cl"
      },
      {
        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 { 476, 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 "363.1601214"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}