PC-Compounds ::= {
  {
    id {
      id cid 2905
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        5,
        31,
        12,
        15,
        12,
        19,
        20,
        21,
        6,
        7,
        10,
        8,
        22,
        23,
        9,
        24,
        25,
        9,
        26,
        27,
        28,
        29,
        11,
        12,
        30,
        13,
        14,
        16,
        32,
        17,
        33,
        19,
        34,
        35,
        18,
        36,
        18,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 5,
        top 11,
        bottom 12,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 7319, 10, -3 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 85622, 10, -4 },
              { 87313, 10, -4 },
              { 95403, 10, -4 },
              { 96448, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 79958, 10, -4 },
              { 87538, 10, -4 },
              { 90413, 10, -4 },
              { 82297, 10, -4 },
              { 96051, 10, -4 },
              { 101603, 10, -4 },
              { 102513, 10, -4 },
              { 98364, 10, -4 },
              { 66592, 10, -4 },
              { 74479, 10, -4 },
              { 85991, 10, -4 },
              { 57932, 10, -4 },
              { 49966, 10, -4 },
              { 41996, 10, -4 },
              { 85991, 10, -4 },
              { 57932, 10, -4 },
              { 71962, 10, -4 },
              { 33335, 10, -4 },
              { 41306, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 3486, 10, -3 },
              { 2866, 10, -3 },
              { 2246, 10, -3 }
            },
            y {
              { 17813, 10, -4 },
              { 6122, 10, -4 },
              { 21122, 10, -4 },
              { 11122, 10, -4 },
              { 11122, 10, -4 },
              { 2462, 10, -4 },
              { 18554, 10, -4 },
              { 4541, 10, -4 },
              { 14486, 10, -4 },
              { 6122, 10, -4 },
              { -3878, 10, -4 },
              { 11122, 10, -4 },
              { -8878, 10, -4 },
              { -8878, 10, -4 },
              { 11122, 10, -4 },
              { -18878, 10, -4 },
              { -18878, 10, -4 },
              { -23878, 10, -4 },
              { 6122, 10, -4 },
              { 6122, 10, -4 },
              { 21122, 10, -4 },
              { -6, 10, -3 },
              { -3435, 10, -4 },
              { 23923, 10, -4 },
              { 22198, 10, -4 },
              { -1625, 10, -4 },
              { 4541, 10, -4 },
              { 13197, 10, -4 },
              { 20383, 10, -4 },
              { 3022, 10, -4 },
              { 23878, 10, -4 },
              { -5778, 10, -4 },
              { -5778, 10, -4 },
              { 15872, 10, -4 },
              { 15872, 10, -4 },
              { -21978, 10, -4 },
              { -21978, 10, -4 },
              { -30078, 10, -4 },
              { 1373, 10, -4 },
              { 1373, 10, -4 },
              { 11491, 10, -4 },
              { 3022, 10, -4 },
              { 753, 10, -4 },
              { 21122, 10, -4 },
              { 27322, 10, -4 },
              { 21122, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                11,
                11,
                13,
                14,
                16,
                17
              },
              aid2 {
                12,
                13,
                14,
                16,
                17,
                18,
                18
              }
            }
          }
        }
      }
    },
    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 { 331, 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 7
      },
      {
        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 '00000371E07A30000000000000000000000000000001800000003000
00000000000000010000001E00000800000D44E19806320883000600880220D208000200002000
000888010800880A203680151083600025E00118880788C8E08E80000000000000000000000000
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-(dimethylamino)ethyl
 2-(1-hydroxycyclopentyl)-2-phenyl-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-(1-hydroxycyclopentyl)-2-phenylacetic acid
 2-(dimethylamino)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-(dimethylamino)ethyl
 2-(1-hydroxycyclopentyl)-2-phenylacetate"
      },
      {
        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-(dimethylamino)ethyl
 2-(1-hydroxycyclopentyl)-2-phenylacetate"
      },
      {
        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-(dimethylamino)ethyl
 2-(1-oxidanylcyclopentyl)-2-phenyl-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-(1-hydroxycyclopentyl)-2-phenyl-acetic acid
 2-(dimethylamino)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/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-
14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SKYSRIRYMSLOIN-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 { 27, 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 "291.18344366"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H25NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "291.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 498, 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 "291.18344366"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}