PC-Compounds ::= {
  {
    id {
      id cid 18677187
    },
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      element {
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        cl,
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        o,
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        n,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
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    },
    bonds {
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        2,
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        5,
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        7,
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        8,
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        40,
        40
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        22,
        28,
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        15,
        16,
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        22,
        66,
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        11,
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        19,
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        14,
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        15,
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        18,
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        51,
        18,
        21,
        23,
        52,
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        26,
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        78,
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        80,
        81
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      order {
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        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
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        single,
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        single,
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        single,
        single,
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        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 17,
        above 4,
        top 18,
        bottom 21,
        below 23,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
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          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82
        },
        conformers {
          {
            x {
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              { 107331, 10, -4 },
              { 0, 10, 0 },
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              { 52331, 10, -4 },
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            y {
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              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
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              { 393, 10, -2 },
              { 30831, 10, -4 },
              { 60911, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
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                30,
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                33,
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                37
              },
              aid2 {
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                26,
                27,
                30,
                31,
                32,
                32,
                34,
                35,
                36,
                37,
                38,
                38
              }
            }
          }
        }
      }
    },
    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 { 839, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371F07B30000600000000000000000000000000000000003C78
81000000000000014000001E02100000000F46E198263200834004008802215210000200002005
00088A41080A880A263281B71987300026C60198A80798C9E08F84000220000000040800044000
000008000000000000'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-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)a
cetyl]morpholin-2-yl]ethyl]-4-piperidyl]-2-methyl-propanamide;hydrochloride"
      },
      {
        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-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)-
1-oxoethyl]-2-morpholinyl]ethyl]-4-piperidinyl]-2-methylpropanamide;hydrochlor
ide"
      },
      {
        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-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)a
cetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride"
      },
      {
        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-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)a
cetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride"
      },
      {
        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-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)e
thanoyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methyl-propanamide;hydrochloride"
      },
      {
        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-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)a
cetyl]morpholin-2-yl]ethyl]-4-piperidyl]-2-methyl-propionamide;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C31H41Cl2N3O3.ClH/c1-21-15-22(2)17-23(16-21)18-28
(37)36-13-14-39-31(20-36,25-5-6-26(32)27(33)19-25)9-12-35-10-7-24(8-11-35)30(3
,4)29(34)38;/h5-6,15-17,19,24H,7-14,18,20H2,1-4H3,(H2,34,38);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FBDPDEKLEOCDEJ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "609.229175"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C31H42Cl3N3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "611.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCC(CC3)C(C)(C)C(=O)N)
C4=CC(=C(C=C4)Cl)Cl)C.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCC(CC3)C(C)(C)C(=O)N)
C4=CC(=C(C=C4)Cl)Cl)C.Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 759, 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 "609.229175"
      }
    },
    count {
      heavy-atom 40,
      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 2,
      tautomers -1
    }
  }
}