PC-Compounds ::= {
  {
    id {
      id cid 54674267
    },
    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 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 {
              { 73711, 10, -4 },
              { 109147, 10, -4 },
              { 11907, 10, -3 },
              { 28441, 10, -4 },
              { 2, 10, 0 },
              { 82372, 10, -4 },
              { 73711, 10, -4 },
              { 82372, 10, -4 },
              { 91311, 10, -4 },
              { 100372, 10, -4 },
              { 91311, 10, -4 },
              { 65051, 10, -4 },
              { 100372, 10, -4 },
              { 55951, 10, -4 },
              { 73872, 10, -4 },
              { 9106, 10, -3 },
              { 55871, 10, -4 },
              { 109809, 10, -4 },
              { 100372, 10, -4 },
              { 64891, 10, -4 },
              { 84109, 10, -4 },
              { 73711, 10, -4 },
              { 109809, 10, -4 },
              { 65051, 10, -4 },
              { 65051, 10, -4 },
              { 46516, 10, -4 },
              { 10907, 10, -3 },
              { 5429, 10, -3 },
              { 46683, 10, -4 },
              { 108973, 10, -4 },
              { 95272, 10, -4 },
              { 3712, 10, -3 },
              { 37204, 10, -4 },
              { 38881, 10, -4 },
              { 5155, 10, -3 },
              { 28602, 10, -4 },
              { 117846, 10, -4 },
              { 82306, 10, -4 },
              { 98606, 10, -4 },
              { 87265, 10, -4 },
              { 95247, 10, -4 },
              { 102462, 10, -4 },
              { 10648, 10, -3 },
              { 76052, 10, -4 },
              { 79963, 10, -4 },
              { 88835, 10, -4 },
              { 84978, 10, -4 },
              { 55903, 10, -4 },
              { 115191, 10, -4 },
              { 112889, 10, -4 },
              { 60918, 10, -4 },
              { 68901, 10, -4 },
              { 85186, 10, -4 },
              { 89934, 10, -4 },
              { 78002, 10, -4 },
              { 115918, 10, -4 },
              { 1119, 10, -2 },
              { 61065, 10, -4 },
              { 68151, 10, -4 },
              { 61951, 10, -4 },
              { 59682, 10, -4 },
              { 53261, 10, -4 },
              { 48481, 10, -4 },
              { 60404, 10, -4 },
              { 46802, 10, -4 },
              { 114307, 10, -4 },
              { 114378, 10, -4 },
              { 105812, 10, -4 },
              { 9211, 10, -3 },
              { 89939, 10, -4 },
              { 98309, 10, -4 },
              { 34147, 10, -4 },
              { 34877, 10, -4 },
              { 42885, 10, -4 },
              { 5467, 10, -3 },
              { 56907, 10, -4 },
              { 4847, 10, -3 },
              { 114787, 10, -4 },
              { 123239, 10, -4 },
              { 120904, 10, -4 }
            },
            y {
              { 19617, 10, -4 },
              { -10108, 10, -4 },
              { -31, 10, -4 },
              { -25906, 10, -4 },
              { 11, 10, -3 },
              { -5383, 10, -4 },
              { -10383, 10, -4 },
              { 4617, 10, -4 },
              { 9964, 10, -4 },
              { 4825, 10, -4 },
              { -1073, 10, -3 },
              { -5383, 10, -4 },
              { -5591, 10, -4 },
              { -10451, 10, -4 },
              { -20798, 10, -4 },
              { 20811, 10, -4 },
              { -20867, 10, -4 },
              { 10178, 10, -4 },
              { 2638, 10, -3 },
              { -26075, 10, -4 },
              { -15231, 10, -4 },
              { 9617, 10, -4 },
              { 21028, 10, -4 },
              { -15383, 10, -4 },
              { 4617, 10, -4 },
              { -26365, 10, -4 },
              { -108, 10, -4 },
              { -59, 10, -3 },
              { -4811, 10, -4 },
              { 3148, 10, -3 },
              { 34982, 10, -4 },
              { -2094, 10, -3 },
              { -1009, 10, -3 },
              { -32822, 10, -4 },
              { -35006, 10, -4 },
              { -499, 10, -3 },
              { -15041, 10, -4 },
              { 13117, 10, -4 },
              { 14327, 10, -4 },
              { -15427, 10, -4 },
              { -1552, 10, -3 },
              { -11428, 10, -4 },
              { -453, 10, -3 },
              { -26602, 10, -4 },
              { -19643, 10, -4 },
              { 26598, 10, -4 },
              { 19609, 10, -4 },
              { -29367, 10, -4 },
              { 13257, 10, -4 },
              { 4796, 10, -4 },
              { -30835, 10, -4 },
              { -30804, 10, -4 },
              { -21337, 10, -4 },
              { -17351, 10, -4 },
              { -16308, 10, -4 },
              { 19967, 10, -4 },
              { 26864, 10, -4 },
              { -20132, 10, -4 },
              { -20752, 10, -4 },
              { -10013, 10, -4 },
              { 7717, 10, -4 },
              { 5524, 10, -4 },
              { 1575, 10, -4 },
              { 439, 10, -4 },
              { 1388, 10, -4 },
              { 34642, 10, -4 },
              { 28442, 10, -4 },
              { 36813, 10, -4 },
              { 40315, 10, -4 },
              { 3182, 10, -3 },
              { 40387, 10, -4 },
              { -36826, 10, -4 },
              { -28088, 10, -4 },
              { -37556, 10, -4 },
              { -40363, 10, -4 },
              { -31885, 10, -4 },
              { -40387, 10, -4 },
              { -20434, 10, -4 },
              { -18099, 10, -4 },
              { -9648, 10, -4 }
            },
            style {
              annotation {
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-up,
                wedge-up,
                wedge-up,
                wedge-down
              },
              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-4,4-dideuterio-10,14-dioxo-2,2,6a,6
b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydro-1H-picene
-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-4,4-dideuterio-1
0,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-
octahydro-1H-picene-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-4,4-dideuterio-
10,14-dioxo-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptakis(trideuteriomethyl)
-3,5,6,7,8,8<I>a</I>,14<I>a</I>,14<I>b</I>-octahydro-1<I>H</I>-picene-4<I>a</I
>-carboxylate"
      },
      {
        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-4,4-dideuterio-10,14-dioxo-2,2,6a,6
b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahydro-1H-picene
-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-4,4-dideuterio-10,14-bis(oxidanylid
ene)-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b-octahy
dro-1H-picene-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-4,4-dideuterio-1
0,14-diketo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-3,5,6,7,8,8a,14a,14b
-octahydro-1H-picene-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"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "WPTTVJLTNAWYAO-XZBYFRNTSA-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 "528.46357401"
      },
      {
        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 "528.8"
      },
      {
        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)(C([2H])([2H])[2H])C([2H])([2
H])[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 "528.46357401"
      }
    },
    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 23,
      covalent-unit 1,
      tautomers -1
    }
  }
}