PC-Compounds ::= {
  {
    id {
      id cid 54674890
    },
    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 56,
          value 2
        },
        {
          aid 57,
          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
        },
        {
          aid 78,
          value 2
        },
        {
          aid 79,
          value 2
        },
        {
          aid 80,
          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 {
              { 55037, 10, -4 },
              { 63061, 10, -4 },
              { 49372, 10, -4 },
              { 117096, 10, -4 },
              { 98786, 10, -4 },
              { 72357, 10, -4 },
              { 81017, 10, -4 },
              { 63697, 10, -4 },
              { 54597, 10, -4 },
              { 54516, 10, -4 },
              { 72518, 10, -4 },
              { 81017, 10, -4 },
              { 63537, 10, -4 },
              { 89957, 10, -4 },
              { 89957, 10, -4 },
              { 45328, 10, -4 },
              { 99017, 10, -4 },
              { 45162, 10, -4 },
              { 3585, 10, -3 },
              { 99017, 10, -4 },
              { 80018, 10, -4 },
              { 63697, 10, -4 },
              { 35766, 10, -4 },
              { 89677, 10, -4 },
              { 72357, 10, -4 },
              { 108455, 10, -4 },
              { 54439, 10, -4 },
              { 82247, 10, -4 },
              { 89706, 10, -4 },
              { 2585, 10, -3 },
              { 3095, 10, -3 },
              { 108455, 10, -4 },
              { 99017, 10, -4 },
              { 117865, 10, -4 },
              { 113422, 10, -4 },
              { 98902, 10, -4 },
              { 62984, 10, -4 },
              { 71058, 10, -4 },
              { 54761, 10, -4 },
              { 74698, 10, -4 },
              { 78609, 10, -4 },
              { 59564, 10, -4 },
              { 67547, 10, -4 },
              { 85911, 10, -4 },
              { 93893, 10, -4 },
              { 42332, 10, -4 },
              { 48531, 10, -4 },
              { 106362, 10, -4 },
              { 39805, 10, -4 },
              { 48283, 10, -4 },
              { 101108, 10, -4 },
              { 105126, 10, -4 },
              { 84767, 10, -4 },
              { 78942, 10, -4 },
              { 84003, 10, -4 },
              { 32645, 10, -4 },
              { 29566, 10, -4 },
              { 95783, 10, -4 },
              { 92778, 10, -4 },
              { 86576, 10, -4 },
              { 72357, 10, -4 },
              { 77467, 10, -4 },
              { 83276, 10, -4 },
              { 78298, 10, -4 },
              { 84278, 10, -4 },
              { 2, 10, 0 },
              { 21147, 10, -4 },
              { 25779, 10, -4 },
              { 29944, 10, -4 },
              { 36355, 10, -4 },
              { 25149, 10, -4 },
              { 1237, 10, -2 },
              { 115767, 10, -4 },
              { 119963, 10, -4 },
              { 116501, 10, -4 },
              { 108041, 10, -4 },
              { 119622, 10, -4 },
              { 62936, 10, -4 },
              { 69184, 10, -4 },
              { 56784, 10, -4 }
            },
            y {
              { 12494, 10, -4 },
              { -33056, 10, -4 },
              { -36611, 10, -4 },
              { 28938, 10, -4 },
              { 49256, 10, -4 },
              { -7506, 10, -4 },
              { -2506, 10, -4 },
              { -2506, 10, -4 },
              { -7574, 10, -4 },
              { -1799, 10, -3 },
              { -17921, 10, -4 },
              { 7494, 10, -4 },
              { -23198, 10, -4 },
              { 12841, 10, -4 },
              { -7852, 10, -4 },
              { -1933, 10, -4 },
              { 7703, 10, -4 },
              { -23487, 10, -4 },
              { -7213, 10, -4 },
              { -2714, 10, -4 },
              { -13934, 10, -4 },
              { 7494, 10, -4 },
              { -18062, 10, -4 },
              { 2495, 10, -4 },
              { 12494, 10, -4 },
              { 13055, 10, -4 },
              { -2799, 10, -3 },
              { 1921, 10, -3 },
              { 23688, 10, -4 },
              { -7097, 10, -4 },
              { 1505, 10, -4 },
              { 23905, 10, -4 },
              { 29257, 10, -4 },
              { 16439, 10, -4 },
              { 4375, 10, -4 },
              { 39257, 10, -4 },
              { -43056, 10, -4 },
              { 1744, 10, -4 },
              { 924, 10, -4 },
              { -23725, 10, -4 },
              { -16766, 10, -4 },
              { -27958, 10, -4 },
              { -27927, 10, -4 },
              { -1255, 10, -3 },
              { -12642, 10, -4 },
              { 3495, 10, -4 },
              { 3375, 10, -4 },
              { 3424, 10, -4 },
              { -26608, 10, -4 },
              { -28845, 10, -4 },
              { -8551, 10, -4 },
              { -1653, 10, -4 },
              { -17919, 10, -4 },
              { -2004, 10, -3 },
              { -9184, 10, -4 },
              { -2342, 10, -3 },
              { -18038, 10, -4 },
              { 3573, 10, -4 },
              { -2873, 10, -4 },
              { 7865, 10, -4 },
              { 18694, 10, -4 },
              { 23158, 10, -4 },
              { 25324, 10, -4 },
              { 1443, 10, -3 },
              { 26684, 10, -4 },
              { -915, 10, -3 },
              { -3057, 10, -4 },
              { -13297, 10, -4 },
              { 7623, 10, -4 },
              { 4542, 10, -4 },
              { 3693, 10, -4 },
              { 18537, 10, -4 },
              { 22273, 10, -4 },
              { 10605, 10, -4 },
              { -1006, 10, -4 },
              { 1296, 10, -4 },
              { 4352, 10, -4 },
              { -49256, 10, -4 },
              { -43104, 10, -4 },
              { -43008, 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 "trideuteriomethyl
 (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,3,3,4,4-hexadeuterio-10,14-diox
o-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-6,7,8,8a,14a,14b-hexahydro-5H-
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-1,1,3,3,4,4-hexa
deuterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-6,7,8,8a,14
a,14b-hexahydro-5H-picene-4a-carboxylic acid trideuteriomethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "trideuteriomethyl
 (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-1,1,3,3,4,4-hex
adeuterio-10,14-dioxo-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptakis(trideute
riomethyl)-6,7,8,8<I>a</I>,14<I>a</I>,14<I>b</I>-hexahydro-5<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 "trideuteriomethyl
 (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,3,3,4,4-hexadeuterio-10,14-diox
o-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-6,7,8,8a,14a,14b-hexahydro-5H-
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 "trideuteriomethyl
 (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,1,3,3,4,4-hexadeuterio-10,14-bis(
oxidanylidene)-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-6,7,8,8a,14a,14b-
hexahydro-5H-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-1,1,3,3,4,4-hexa
deuterio-10,14-diketo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-6,7,8,8a,1
4a,14b-hexahydro-5H-picene-4a-carboxylic acid trideuteriomethyl 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,
3D3,4D3,5D3,6D3,7D3,8D3,11D2,13D2,17D2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "WPTTVJLTNAWYAO-DEZJJPIUSA-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 "535.50751123"
      },
      {
        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 "535.9"
      },
      {
        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([C@H]2[C@H]3C(=O)C=C4[C@]([C@@]3(CC[C@]2(C(C(C1(C([
2H])([2H])[2H])C([2H])([2H])[2H])([2H])[2H])([2H])[2H])C(=O)OC([2H])([2H])[2H]
)C([2H])([2H])[2H])(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])[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 "535.50751123"
      }
    },
    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 30,
      covalent-unit 1,
      tautomers -1
    }
  }
}