PC-Compounds ::= {
  {
    id {
      id cid 6436265
    },
    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,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      element {
        o,
        o,
        n,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        12,
        15,
        15,
        19,
        21,
        24,
        5,
        7,
        10,
        26,
        9,
        11,
        27,
        7,
        8,
        12,
        28,
        16,
        29,
        9,
        15,
        30,
        31,
        32,
        13,
        33,
        34,
        14,
        35,
        36,
        17,
        37,
        14,
        38,
        39,
        40,
        41,
        18,
        42,
        43,
        44,
        45,
        19,
        46,
        20,
        47,
        22,
        48,
        49,
        23,
        25,
        50,
        23,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      order {
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 7,
        bottom 10,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 9,
        bottom 11,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 7,
        top 12,
        bottom 8,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 16,
        bottom 6,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 6,
        top 15,
        bottom 9,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 17,
        bottom 6,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 3,
        top 18,
        bottom 20,
        below 47,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 3,
        top 25,
        bottom 23,
        below 50,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 16,
        ltop 7,
        lbottom 42,
        right 18,
        rtop 46,
        rbottom 19,
        parity opposite,
        type planar
      }
    },
    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,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { 70619, 10, -4 },
              { 67889, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 64783, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 64783, 10, -4 },
              { 4666, 10, -3 },
              { 67889, 10, -4 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 2934, 10, -3 },
              { 4666, 10, -3 },
              { 2934, 10, -3 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 38066, 10, -4 },
              { 38066, 10, -4 },
              { 5622, 10, -3 },
              { 5203, 10, -3 },
              { 5622, 10, -3 },
              { 42675, 10, -4 },
              { 50646, 10, -4 },
              { 33107, 10, -4 },
              { 25124, 10, -4 },
              { 25124, 10, -4 },
              { 33107, 10, -4 },
              { 70908, 10, -4 },
              { 17909, 10, -4 },
              { 13891, 10, -4 },
              { 13891, 10, -4 },
              { 17909, 10, -4 },
              { 5203, 10, -3 },
              { 73783, 10, -4 },
              { 69816, 10, -4 },
              { 61996, 10, -4 },
              { 32631, 10, -4 },
              { 43369, 10, -4 },
              { 23234, 10, -4 },
              { 27219, 10, -4 },
              { 5203, 10, -3 },
              { 27219, 10, -4 },
              { 23234, 10, -4 },
              { 41985, 10, -4 },
              { 34015, 10, -4 },
              { 52221, 10, -4 },
              { 6069, 10, -3 },
              { 58421, 10, -4 },
              { 58421, 10, -4 },
              { 6069, 10, -3 },
              { 52221, 10, -4 }
            },
            y {
              { -18724, 10, -4 },
              { -36276, 10, -4 },
              { 21276, 10, -4 },
              { -13724, 10, -4 },
              { -23724, 10, -4 },
              { -13724, 10, -4 },
              { -8724, 10, -4 },
              { -23724, 10, -4 },
              { -28724, 10, -4 },
              { -8377, 10, -4 },
              { -2907, 10, -3 },
              { -10676, 10, -4 },
              { -13516, 10, -4 },
              { -23932, 10, -4 },
              { -26771, 10, -4 },
              { 1276, 10, -4 },
              { -1171, 10, -4 },
              { 6276, 10, -4 },
              { 16276, 10, -4 },
              { 21276, 10, -4 },
              { 31276, 10, -4 },
              { 31276, 10, -4 },
              { 36276, 10, -4 },
              { 16276, 10, -4 },
              { 36276, 10, -4 },
              { -5224, 10, -4 },
              { -32224, 10, -4 },
              { -5271, 10, -4 },
              { -5624, 10, -4 },
              { -32176, 10, -4 },
              { -33473, 10, -4 },
              { -33473, 10, -4 },
              { -3679, 10, -4 },
              { -3587, 10, -4 },
              { -3386, 10, -3 },
              { -33768, 10, -4 },
              { -9714, 10, -4 },
              { -7679, 10, -4 },
              { -14576, 10, -4 },
              { -22871, 10, -4 },
              { -29769, 10, -4 },
              { 4376, 10, -4 },
              { -3097, 10, -4 },
              { 4722, 10, -4 },
              { 755, 10, -4 },
              { 3176, 10, -4 },
              { 13176, 10, -4 },
              { 22353, 10, -4 },
              { 1545, 10, -3 },
              { 28176, 10, -4 },
              { 37102, 10, -4 },
              { 302, 10, -2 },
              { 41026, 10, -4 },
              { 41026, 10, -4 },
              { 10907, 10, -4 },
              { 13176, 10, -4 },
              { 21646, 10, -4 },
              { 30907, 10, -4 },
              { 39376, 10, -4 },
              { 41646, 10, -4 }
            },
            style {
              annotation {
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-down
              },
              aid1 {
                4,
                5,
                6,
                7,
                8,
                12,
                19,
                21
              },
              aid2 {
                26,
                27,
                28,
                16,
                30,
                17,
                18,
                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 { 53, 10, 1 }
      },
      {
        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 3
      },
      {
        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 0
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371F07A30000000000000000000000000000001200000003C60
80000000000048C00000001E00000000000D3CE18006020803000400880020D208008000002000
000808010800080000120081000600000480008800039AC8F08E80000000000000008000040000
200000000000000000'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 "(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethyl-2-p
iperidyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f]isobenzo
furan-1-one"
      },
      {
        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 "(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethyl-2-p
iperidinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f]isob
enzofuran-1-one"
      },
      {
        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 "(3<I>S</I>,3<I>a</I><I>R</I>,4<I>R</I>,4<I>a</I><I>S</I>,8
<I>a</I><I>R</I>,9<I>a</I><I>S</I>)-4-[(<I>E</I>)-2-[(2<I>R</I>,6<I>S</I>)-1,6
-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3<I>a</I>,4,4<I>a</I>,5,6,7,8,8<I>a<
/I>,9,9<I>a</I>-decahydro-3<I>H</I>-benzo[f][2]benzofuran-1-one"
      },
      {
        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 "(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpipe
ridin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]b
enzofuran-1-one"
      },
      {
        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 "(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpipe
ridin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]b
enzofuran-1-one"
      },
      {
        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 "(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethyl-2-p
iperidyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benz[f]isobenzof
uran-1-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5
-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/
t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FMPNFDSPHNUFOS-LPJDIUFZSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 5, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "345.266779359"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H35NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "345.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[C@H]1CCC[C@@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[
C@@H]2[C@@H](OC4=O)C"
      },
      {
        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 { 295, 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 "345.266779359"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 8,
      atom-chiral-def 8,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}