PC-Compounds ::= {
  {
    id {
      id cid 94320
    },
    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,
        81,
        82,
        83,
        84,
        85
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        36,
        37,
        37,
        37
      },
      aid2 {
        22,
        36,
        20,
        35,
        82,
        35,
        36,
        8,
        9,
        11,
        21,
        8,
        10,
        18,
        23,
        20,
        38,
        14,
        17,
        25,
        12,
        13,
        39,
        12,
        40,
        41,
        42,
        43,
        22,
        31,
        32,
        15,
        26,
        16,
        27,
        44,
        19,
        28,
        33,
        19,
        45,
        46,
        24,
        47,
        48,
        49,
        50,
        26,
        51,
        52,
        53,
        24,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        29,
        64,
        65,
        30,
        66,
        67,
        30,
        34,
        35,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        37,
        83,
        84,
        85
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 8,
        top 11,
        bottom 9,
        below 21,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 8,
        top 18,
        bottom 10,
        below 23,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 6,
        top 7,
        bottom 20,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 14,
        bottom 17,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 7,
        top 12,
        bottom 13,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 14,
        top 16,
        bottom 27,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 15,
        top 19,
        bottom 28,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 1,
        top 24,
        bottom 13,
        below 54,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 27,
        top 30,
        bottom 34,
        below 35,
        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,
          81,
          82,
          83,
          84,
          85
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 6527, 10, -3 },
              { 12415, 10, -3 },
              { 109051, 10, -4 },
              { 28718, 10, -4 },
              { 82591, 10, -4 },
              { 64831, 10, -4 },
              { 73931, 10, -4 },
              { 91251, 10, -4 },
              { 6475, 10, -3 },
              { 82752, 10, -4 },
              { 73771, 10, -4 },
              { 55396, 10, -4 },
              { 91251, 10, -4 },
              { 100191, 10, -4 },
              { 109251, 10, -4 },
              { 100191, 10, -4 },
              { 55562, 10, -4 },
              { 109251, 10, -4 },
              { 73931, 10, -4 },
              { 89019, 10, -4 },
              { 46, 10, -1 },
              { 64908, 10, -4 },
              { 46084, 10, -4 },
              { 94672, 10, -4 },
              { 82591, 10, -4 },
              { 9994, 10, -3 },
              { 118689, 10, -4 },
              { 109251, 10, -4 },
              { 118689, 10, -4 },
              { 5043, 10, -3 },
              { 6043, 10, -3 },
              { 11795, 10, -3 },
              { 104152, 10, -4 },
              { 114151, 10, -4 },
              { 2868, 10, -3 },
              { 2, 10, 0 },
              { 81292, 10, -4 },
              { 64783, 10, -4 },
              { 84932, 10, -4 },
              { 88843, 10, -4 },
              { 69798, 10, -4 },
              { 77781, 10, -4 },
              { 107485, 10, -4 },
              { 96145, 10, -4 },
              { 104127, 10, -4 },
              { 59644, 10, -4 },
              { 51663, 10, -4 },
              { 111342, 10, -4 },
              { 11536, 10, -3 },
              { 84269, 10, -4 },
              { 93004, 10, -4 },
              { 93768, 10, -4 },
              { 40648, 10, -4 },
              { 71108, 10, -4 },
              { 64956, 10, -4 },
              { 58708, 10, -4 },
              { 44038, 10, -4 },
              { 39967, 10, -4 },
              { 88846, 10, -4 },
              { 96794, 10, -4 },
              { 100498, 10, -4 },
              { 82591, 10, -4 },
              { 97715, 10, -4 },
              { 93857, 10, -4 },
              { 12078, 10, -3 },
              { 124798, 10, -4 },
              { 124798, 10, -4 },
              { 12078, 10, -3 },
              { 45048, 10, -4 },
              { 4735, 10, -3 },
              { 55811, 10, -4 },
              { 55072, 10, -4 },
              { 6355, 10, -3 },
              { 65787, 10, -4 },
              { 114891, 10, -4 },
              { 123343, 10, -4 },
              { 121008, 10, -4 },
              { 109485, 10, -4 },
              { 10099, 10, -3 },
              { 98818, 10, -4 },
              { 127188, 10, -4 },
              { 16921, 10, -4 },
              { 14619, 10, -4 },
              { 23079, 10, -4 }
            },
            y {
              { -30234, 10, -4 },
              { 5289, 10, -4 },
              { 30886, 10, -4 },
              { 39372, 10, -4 },
              { -15201, 10, -4 },
              { -1471, 10, -3 },
              { -14779, 10, -4 },
              { -9711, 10, -4 },
              { -9711, 10, -4 },
              { -25195, 10, -4 },
              { -25126, 10, -4 },
              { -30403, 10, -4 },
              { -30692, 10, -4 },
              { 289, 10, -4 },
              { 5636, 10, -4 },
              { 498, 10, -4 },
              { -15057, 10, -4 },
              { -9138, 10, -4 },
              { -9919, 10, -4 },
              { 289, 10, -4 },
              { -22371, 10, -4 },
              { -25267, 10, -4 },
              { -4779, 10, -4 },
              { -14418, 10, -4 },
              { -19107, 10, -4 },
              { 5289, 10, -4 },
              { 16483, 10, -4 },
              { 585, 10, -3 },
              { 22052, 10, -4 },
              { 167, 10, -2 },
              { -39372, 10, -4 },
              { -39333, 10, -4 },
              { -4435, 10, -4 },
              { 30654, 10, -4 },
              { 3077, 10, -3 },
              { -252, 10, -2 },
              { -30167, 10, -4 },
              { -5461, 10, -4 },
              { -33695, 10, -4 },
              { -3093, 10, -3 },
              { -23971, 10, -4 },
              { -35163, 10, -4 },
              { -35132, 10, -4 },
              { 9999, 10, -4 },
              { -19755, 10, -4 },
              { -19847, 10, -4 },
              { -4472, 10, -4 },
              { -4318, 10, -4 },
              { -15756, 10, -4 },
              { -8858, 10, -4 },
              { -26356, 10, -4 },
              { -2712, 10, -3 },
              { -18386, 10, -4 },
              { -22136, 10, -4 },
              { -4827, 10, -4 },
              { 1421, 10, -4 },
              { -4731, 10, -4 },
              { -8565, 10, -4 },
              { -15431, 10, -4 },
              { -21228, 10, -4 },
              { -24933, 10, -4 },
              { -16986, 10, -4 },
              { 1149, 10, -3 },
              { 2227, 10, -3 },
              { 15281, 10, -4 },
              { 13, 10, -4 },
              { 6911, 10, -4 },
              { 15639, 10, -4 },
              { 22537, 10, -4 },
              { -36292, 10, -4 },
              { -44753, 10, -4 },
              { -42451, 10, -4 },
              { -42454, 10, -4 },
              { -4469, 10, -3 },
              { -36212, 10, -4 },
              { -9829, 10, -4 },
              { -7494, 10, -4 },
              { 958, 10, -4 },
              { 33816, 10, -4 },
              { 35987, 10, -4 },
              { 27492, 10, -4 },
              { 3629, 10, -3 },
              { -24786, 10, -4 },
              { -33246, 10, -4 },
              { -35548, 10, -4 }
            },
            style {
              annotation {
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-up,
                wedge-down
              },
              aid1 {
                6,
                7,
                8,
                9,
                10,
                15,
                16,
                22,
                29
              },
              aid2 {
                21,
                23,
                38,
                25,
                39,
                44,
                33,
                1,
                34
              }
            }
          }
        }
      }
    },
    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 { 107, 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 5
      },
      {
        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 1
      },
      {
        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 3
      },
      {
        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 '00000371F07C38000000000000000000000000000000000000003060
C1820000000000C00000001A00000800000F14A080020208000006008802A0D208000000002000
0000080100004800001200010002400004800008010388C8F08F8000000000000000C000060000
300000000000000000'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 "(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetoxy-2,4a,6a,
6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-pi
cene-2-carboxylic acid"
      },
      {
        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 "(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6
a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-
picene-2-carboxylic acid"
      },
      {
        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 "(2<I>S</I>,4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>a</I><I
>S</I>,6<I>b</I><I>R</I>,8<I>a</I><I>R</I>,10<I>S</I>,12<I>a</I><I>S</I>,14<I>
b</I><I>R</I>)-10-acetyloxy-2,4<I>a</I>,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-hep
tamethyl-13-oxo-3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,14<I>b</I>-dodecahydr
o-1<I>H</I>-picene-2-carboxylic acid"
      },
      {
        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 "(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6
a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-
picene-2-carboxylic acid"
      },
      {
        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 "(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6
a,6b,9,9,12a-heptamethyl-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodec
ahydro-1H-picene-2-carboxylic acid"
      },
      {
        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 "(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetoxy-13-keto-
2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-p
icene-2-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9
-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/
h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m
0/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FTQDJVZNPJRVPG-XWEVEMRCSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 7, 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 "512.35017463"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C32H48O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "512.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C
)C(=O)O)C)C)C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C
4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)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 { 807, 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 "512.35017463"
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 9,
      atom-chiral-def 9,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}