PC-Compounds ::= {
  {
    id {
      id cid 54674426
    },
    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,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80
      },
      element {
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 46,
          value 2
        },
        {
          aid 47,
          value 2
        },
        {
          aid 49,
          value 2
        },
        {
          aid 50,
          value 2
        },
        {
          aid 53,
          value 2
        },
        {
          aid 54,
          value 2
        },
        {
          aid 55,
          value 2
        },
        {
          aid 58,
          value 2
        },
        {
          aid 59,
          value 2
        },
        {
          aid 60,
          value 2
        },
        {
          aid 62,
          value 2
        },
        {
          aid 63,
          value 2
        },
        {
          aid 64,
          value 2
        },
        {
          aid 66,
          value 2
        },
        {
          aid 67,
          value 2
        },
        {
          aid 68,
          value 2
        },
        {
          aid 69,
          value 2
        },
        {
          aid 70,
          value 2
        },
        {
          aid 71,
          value 2
        },
        {
          aid 72,
          value 2
        },
        {
          aid 73,
          value 2
        },
        {
          aid 74,
          value 2
        },
        {
          aid 75,
          value 2
        },
        {
          aid 76,
          value 2
        },
        {
          aid 77,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        26,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        37,
        37,
        37
      },
      aid2 {
        22,
        27,
        37,
        27,
        32,
        36,
        7,
        8,
        11,
        21,
        12,
        15,
        24,
        9,
        22,
        38,
        10,
        16,
        39,
        13,
        18,
        27,
        13,
        40,
        41,
        14,
        25,
        42,
        43,
        17,
        28,
        29,
        20,
        44,
        45,
        19,
        46,
        47,
        20,
        26,
        48,
        23,
        49,
        50,
        23,
        30,
        31,
        51,
        52,
        53,
        54,
        55,
        25,
        56,
        57,
        58,
        59,
        60,
        61,
        32,
        34,
        35,
        62,
        63,
        64,
        33,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        33,
        36,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80
      },
      order {
        double,
        single,
        single,
        double,
        double,
        triple,
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 11,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 12,
        bottom 15,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 6,
        top 9,
        bottom 22,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 10,
        bottom 16,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 13,
        bottom 18,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 12,
        top 17,
        bottom 28,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 14,
        top 20,
        bottom 26,
        below 48,
        parity clockwise,
        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,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80
        },
        conformers {
          {
            x {
              { 53309, 10, -4 },
              { 61334, 10, -4 },
              { 47645, 10, -4 },
              { 115369, 10, -4 },
              { 97059, 10, -4 },
              { 7063, 10, -3 },
              { 7929, 10, -3 },
              { 6197, 10, -3 },
              { 5287, 10, -3 },
              { 52789, 10, -4 },
              { 7079, 10, -3 },
              { 7929, 10, -3 },
              { 6181, 10, -3 },
              { 8823, 10, -3 },
              { 8823, 10, -3 },
              { 43601, 10, -4 },
              { 9729, 10, -3 },
              { 43435, 10, -4 },
              { 34122, 10, -4 },
              { 9729, 10, -3 },
              { 7829, 10, -3 },
              { 6197, 10, -3 },
              { 34039, 10, -4 },
              { 8795, 10, -3 },
              { 7063, 10, -3 },
              { 106728, 10, -4 },
              { 52712, 10, -4 },
              { 8052, 10, -3 },
              { 87979, 10, -4 },
              { 25405, 10, -4 },
              { 29223, 10, -4 },
              { 106728, 10, -4 },
              { 9729, 10, -3 },
              { 116138, 10, -4 },
              { 111695, 10, -4 },
              { 97174, 10, -4 },
              { 61256, 10, -4 },
              { 69331, 10, -4 },
              { 53033, 10, -4 },
              { 72971, 10, -4 },
              { 76882, 10, -4 },
              { 57837, 10, -4 },
              { 6582, 10, -3 },
              { 84184, 10, -4 },
              { 92166, 10, -4 },
              { 40605, 10, -4 },
              { 46804, 10, -4 },
              { 104635, 10, -4 },
              { 38078, 10, -4 },
              { 46556, 10, -4 },
              { 99381, 10, -4 },
              { 103399, 10, -4 },
              { 8304, 10, -3 },
              { 77215, 10, -4 },
              { 82276, 10, -4 },
              { 27938, 10, -4 },
              { 31903, 10, -4 },
              { 94055, 10, -4 },
              { 9105, 10, -3 },
              { 84848, 10, -4 },
              { 7063, 10, -3 },
              { 7574, 10, -3 },
              { 81549, 10, -4 },
              { 76571, 10, -4 },
              { 8255, 10, -3 },
              { 2, 10, 0 },
              { 25333, 10, -4 },
              { 22367, 10, -4 },
              { 26185, 10, -4 },
              { 34628, 10, -4 },
              { 23023, 10, -4 },
              { 121972, 10, -4 },
              { 11404, 10, -3 },
              { 118236, 10, -4 },
              { 114774, 10, -4 },
              { 106313, 10, -4 },
              { 117895, 10, -4 },
              { 55057, 10, -4 },
              { 61209, 10, -4 },
              { 67456, 10, -4 }
            },
            y {
              { 9394, 10, -4 },
              { -36156, 10, -4 },
              { -39711, 10, -4 },
              { 25838, 10, -4 },
              { 46156, 10, -4 },
              { -10606, 10, -4 },
              { -5606, 10, -4 },
              { -5606, 10, -4 },
              { -10674, 10, -4 },
              { -2109, 10, -3 },
              { -21021, 10, -4 },
              { 4394, 10, -4 },
              { -26298, 10, -4 },
              { 9741, 10, -4 },
              { -10952, 10, -4 },
              { -5033, 10, -4 },
              { 4603, 10, -4 },
              { -26587, 10, -4 },
              { -10313, 10, -4 },
              { -5814, 10, -4 },
              { -17033, 10, -4 },
              { 4394, 10, -4 },
              { -21162, 10, -4 },
              { -605, 10, -4 },
              { 9394, 10, -4 },
              { 9955, 10, -4 },
              { -3109, 10, -3 },
              { 1611, 10, -3 },
              { 20588, 10, -4 },
              { -15212, 10, -4 },
              { -1595, 10, -4 },
              { 20805, 10, -4 },
              { 26157, 10, -4 },
              { 13339, 10, -4 },
              { 1276, 10, -4 },
              { 36157, 10, -4 },
              { -46156, 10, -4 },
              { -1356, 10, -4 },
              { -2176, 10, -4 },
              { -26825, 10, -4 },
              { -19866, 10, -4 },
              { -31058, 10, -4 },
              { -31027, 10, -4 },
              { -1565, 10, -3 },
              { -15742, 10, -4 },
              { 395, 10, -4 },
              { 275, 10, -4 },
              { 324, 10, -4 },
              { -29708, 10, -4 },
              { -31945, 10, -4 },
              { -11651, 10, -4 },
              { -4753, 10, -4 },
              { -21019, 10, -4 },
              { -23139, 10, -4 },
              { -12284, 10, -4 },
              { -20054, 10, -4 },
              { -26983, 10, -4 },
              { 473, 10, -4 },
              { -5973, 10, -4 },
              { 4765, 10, -4 },
              { 15594, 10, -4 },
              { 20058, 10, -4 },
              { 22224, 10, -4 },
              { 11331, 10, -4 },
              { 23584, 10, -4 },
              { -1825, 10, -3 },
              { -21411, 10, -4 },
              { -9807, 10, -4 },
              { 381, 10, -3 },
              { 1443, 10, -4 },
              { -1523, 10, -4 },
              { 15437, 10, -4 },
              { 19173, 10, -4 },
              { 7505, 10, -4 },
              { -4106, 10, -4 },
              { -1804, 10, -4 },
              { 1252, 10, -4 },
              { -46108, 10, -4 },
              { -52356, 10, -4 },
              { -46204, 10, -4 }
            },
            style {
              annotation {
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-up
              },
              aid1 {
                6,
                7,
                8,
                9,
                10,
                14,
                17
              },
              aid2 {
                21,
                24,
                38,
                39,
                27,
                28,
                48
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 121, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371F07E38000000000000000000000000000000000000003060
C1020000000000C00000001E00000000000F048180020208000004009806A0D208002000002000
0000080100004800801200000000000004800008018B88CEF0AF80000000000000008000040000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,4,4-tetradeuterio-10,14-dioxo-2
,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydropic
ene-4a-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,4,4-tetradeu
terio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,1
4a,14b-octahydropicene-4a-carboxylic acid methyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 (4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>R</I>,12<I
>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-11-cyano-1,1,4,4-tetrade
uterio-10,14-dioxo-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptakis(trideuterio
methyl)-3,5,6,7,8,8<I>a</I>,14<I>a</I>,14<I>b</I>-octahydropicene-4<I>a</I>-ca
rboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,4,4-tetradeuterio-10,14-dioxo-2
,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydropic
ene-4a-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,4,4-tetradeuterio-10,14-bis(oxi
danylidene)-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b
-octahydropicene-4a-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,4,4-tetradeu
terio-10,14-diketo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,
14a,14b-octahydropicene-4a-carboxylic acid methyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)
24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6
/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1/i1D3,2D3,
3D3,4D3,5D3,6D3,7D3,13D2,17D2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "WPTTVJLTNAWYAO-SPUZCYFOSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 67, 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 "530.47612750"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C32H43NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "530.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#
N)C)C)C)C(=O)OC)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[2H]C1(CC(C([C@@H]2[C@]1(CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC
[C@@H]5[C@@]4(C=C(C(=O)C5(C([2H])([2H])[2H])C([2H])([2H])[2H])C#N)C([2H])([2H]
)[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)OC)([2H])[2H])(C([2H])([2H])[2H
])C([2H])([2H])[2H])[2H]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 842, 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 "530.47612750"
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 7,
      atom-chiral-def 7,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 25,
      covalent-unit 1,
      tautomers -1
    }
  }
}