PC-Compounds ::= {
  {
    id {
      id cid 68965761
    },
    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,
        86,
        87,
        88,
        89,
        90,
        91,
        92,
        93,
        94,
        95,
        96,
        97,
        98,
        99,
        100,
        101
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        37,
        38,
        38,
        39,
        39,
        39,
        40,
        40,
        40,
        42,
        43,
        43,
        44,
        44,
        45,
        45,
        46,
        46
      },
      aid2 {
        28,
        42,
        26,
        41,
        92,
        41,
        42,
        43,
        95,
        44,
        97,
        45,
        99,
        46,
        100,
        47,
        101,
        47,
        14,
        15,
        17,
        27,
        14,
        16,
        24,
        30,
        26,
        48,
        20,
        23,
        31,
        18,
        19,
        49,
        19,
        50,
        51,
        28,
        36,
        37,
        52,
        53,
        21,
        32,
        22,
        33,
        54,
        25,
        34,
        39,
        25,
        55,
        56,
        29,
        57,
        58,
        59,
        60,
        32,
        61,
        62,
        63,
        29,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        35,
        74,
        75,
        38,
        76,
        77,
        38,
        40,
        41,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        86,
        87,
        88,
        89,
        90,
        91,
        43,
        44,
        93,
        45,
        94,
        46,
        96,
        47,
        98
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        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,
        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,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 14,
        top 17,
        bottom 15,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 14,
        top 24,
        bottom 16,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 12,
        top 13,
        bottom 26,
        below 48,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 12,
        top 20,
        bottom 23,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 13,
        top 18,
        bottom 19,
        below 49,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 20,
        top 33,
        bottom 22,
        below 54,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 21,
        top 25,
        bottom 34,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 1,
        top 29,
        bottom 18,
        below 64,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 35,
        above 33,
        top 38,
        bottom 40,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 43,
        above 6,
        top 42,
        bottom 44,
        below 93,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 44,
        above 7,
        top 45,
        bottom 43,
        below 94,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 45,
        above 8,
        top 44,
        bottom 46,
        below 96,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 46,
        above 9,
        top 45,
        bottom 47,
        below 98,
        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,
          86,
          87,
          88,
          89,
          90,
          91,
          92,
          93,
          94,
          95,
          96,
          97,
          98,
          99,
          100,
          101
        },
        conformers {
          {
            x {
              { 85983, 10, -4 },
              { 113933, 10, -4 },
              { 172813, 10, -4 },
              { 157714, 10, -4 },
              { 77381, 10, -4 },
              { 68624, 10, -4 },
              { 60061, 10, -4 },
              { 51304, 10, -4 },
              { 4274, 10, -3 },
              { 25381, 10, -4 },
              { 33984, 10, -4 },
              { 131254, 10, -4 },
              { 113494, 10, -4 },
              { 122594, 10, -4 },
              { 139914, 10, -4 },
              { 113413, 10, -4 },
              { 131414, 10, -4 },
              { 104059, 10, -4 },
              { 122434, 10, -4 },
              { 139914, 10, -4 },
              { 148854, 10, -4 },
              { 157914, 10, -4 },
              { 148854, 10, -4 },
              { 104225, 10, -4 },
              { 157914, 10, -4 },
              { 122594, 10, -4 },
              { 137682, 10, -4 },
              { 94663, 10, -4 },
              { 94746, 10, -4 },
              { 113571, 10, -4 },
              { 143335, 10, -4 },
              { 131254, 10, -4 },
              { 148603, 10, -4 },
              { 167352, 10, -4 },
              { 157914, 10, -4 },
              { 99092, 10, -4 },
              { 109092, 10, -4 },
              { 167352, 10, -4 },
              { 166613, 10, -4 },
              { 152814, 10, -4 },
              { 162814, 10, -4 },
              { 77342, 10, -4 },
              { 68663, 10, -4 },
              { 60022, 10, -4 },
              { 51343, 10, -4 },
              { 42702, 10, -4 },
              { 34022, 10, -4 },
              { 129955, 10, -4 },
              { 113437, 10, -4 },
              { 133595, 10, -4 },
              { 137506, 10, -4 },
              { 118461, 10, -4 },
              { 126444, 10, -4 },
              { 156148, 10, -4 },
              { 144808, 10, -4 },
              { 15279, 10, -3 },
              { 108307, 10, -4 },
              { 100326, 10, -4 },
              { 160005, 10, -4 },
              { 164023, 10, -4 },
              { 132932, 10, -4 },
              { 141667, 10, -4 },
              { 142431, 10, -4 },
              { 89311, 10, -4 },
              { 92701, 10, -4 },
              { 8863, 10, -3 },
              { 119771, 10, -4 },
              { 113619, 10, -4 },
              { 107371, 10, -4 },
              { 137509, 10, -4 },
              { 145456, 10, -4 },
              { 149161, 10, -4 },
              { 131254, 10, -4 },
              { 146378, 10, -4 },
              { 14252, 10, -3 },
              { 169443, 10, -4 },
              { 173461, 10, -4 },
              { 93711, 10, -4 },
              { 96013, 10, -4 },
              { 104474, 10, -4 },
              { 103735, 10, -4 },
              { 112213, 10, -4 },
              { 11445, 10, -3 },
              { 173461, 10, -4 },
              { 169443, 10, -4 },
              { 163554, 10, -4 },
              { 172006, 10, -4 },
              { 169671, 10, -4 },
              { 158148, 10, -4 },
              { 149653, 10, -4 },
              { 147481, 10, -4 },
              { 175851, 10, -4 },
              { 7402, 10, -3 },
              { 54665, 10, -4 },
              { 63243, 10, -4 },
              { 567, 10, -2 },
              { 54703, 10, -4 },
              { 37344, 10, -4 },
              { 45923, 10, -4 },
              { 37383, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -28296, 10, -4 },
              { 7227, 10, -4 },
              { 32823, 10, -4 },
              { 41309, 10, -4 },
              { -13263, 10, -4 },
              { -3823, 10, -3 },
              { -13196, 10, -4 },
              { -38163, 10, -4 },
              { -1313, 10, -3 },
              { -23063, 10, -4 },
              { -38096, 10, -4 },
              { -12773, 10, -4 },
              { -12842, 10, -4 },
              { -7773, 10, -4 },
              { -7773, 10, -4 },
              { -23258, 10, -4 },
              { -23188, 10, -4 },
              { -28755, 10, -4 },
              { -28466, 10, -4 },
              { 2227, 10, -4 },
              { 7573, 10, -4 },
              { 2435, 10, -4 },
              { -1312, 10, -3 },
              { -7201, 10, -4 },
              { -7981, 10, -4 },
              { 2227, 10, -4 },
              { -20434, 10, -4 },
              { -2333, 10, -3 },
              { -1248, 10, -3 },
              { -2842, 10, -4 },
              { -1717, 10, -3 },
              { 7227, 10, -4 },
              { 1842, 10, -3 },
              { 7787, 10, -4 },
              { 2399, 10, -3 },
              { -37434, 10, -4 },
              { -37396, 10, -4 },
              { 18637, 10, -4 },
              { -2498, 10, -4 },
              { 32592, 10, -4 },
              { 32707, 10, -4 },
              { -23263, 10, -4 },
              { -2823, 10, -3 },
              { -23196, 10, -4 },
              { -28163, 10, -4 },
              { -2313, 10, -3 },
              { -28096, 10, -4 },
              { -3523, 10, -4 },
              { -29458, 10, -4 },
              { -28992, 10, -4 },
              { -22033, 10, -4 },
              { -33226, 10, -4 },
              { -33195, 10, -4 },
              { 11936, 10, -4 },
              { -17818, 10, -4 },
              { -1791, 10, -3 },
              { -2534, 10, -4 },
              { -238, 10, -3 },
              { -13818, 10, -4 },
              { -692, 10, -3 },
              { -24419, 10, -4 },
              { -25183, 10, -4 },
              { -16448, 10, -4 },
              { -20199, 10, -4 },
              { -6627, 10, -4 },
              { -13494, 10, -4 },
              { -289, 10, -3 },
              { 3358, 10, -4 },
              { -2794, 10, -4 },
              { -19291, 10, -4 },
              { -22996, 10, -4 },
              { -15049, 10, -4 },
              { 13427, 10, -4 },
              { 24207, 10, -4 },
              { 17218, 10, -4 },
              { 195, 10, -3 },
              { 8848, 10, -4 },
              { -34355, 10, -4 },
              { -42816, 10, -4 },
              { -40514, 10, -4 },
              { -40517, 10, -4 },
              { -42753, 10, -4 },
              { -34275, 10, -4 },
              { 17576, 10, -4 },
              { 24474, 10, -4 },
              { -7891, 10, -4 },
              { -5557, 10, -4 },
              { 2895, 10, -4 },
              { 35753, 10, -4 },
              { 37925, 10, -4 },
              { 2943, 10, -3 },
              { 38228, 10, -4 },
              { -3135, 10, -3 },
              { -20076, 10, -4 },
              { -41309, 10, -4 },
              { -31284, 10, -4 },
              { -10076, 10, -4 },
              { -20009, 10, -4 },
              { -41242, 10, -4 },
              { -10009, 10, -4 },
              { -26142, 10, -4 }
            },
            style {
              annotation {
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-down,
                wavy,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-up
              },
              aid1 {
                12,
                13,
                14,
                15,
                16,
                21,
                22,
                28,
                35,
                43,
                44,
                45,
                46
              },
              aid2 {
                27,
                30,
                48,
                31,
                19,
                54,
                39,
                1,
                40,
                6,
                7,
                8,
                9
              }
            }
          }
        }
      }
    },
    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 { 137, 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 11
      },
      {
        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 6
      },
      {
        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 8
      },
      {
        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 '00000371F07C3C000000000000000000000000000000000000003060
C1820000000000C00000001A00000800000F14A080020208000006008802A0D208020000002000
0000080140004801101600010002400005A0000B0103CAECFCCF8000000000000000C000060000
300000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2R,3S,4S,5S)-5-car
boxy-2,3,4,5-tetrahydroxy-pentanoyl]oxy-2,4a,6a,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 "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2R,3S,4S,5S)-5-car
boxy-2,3,4,5-tetrahydroxy-1-oxopentoxy]-2,4a,6a,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 "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        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>,10<I>S</I>,12<I>a</I><I>S</I>,14<I>b</I><I>S</I>)-10-
[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>)-5-carboxy-2,3,4,5-tetrahydroxypenta
noyl]oxy-2,4<I>a</I>,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-13-oxo-3,4
,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,14<I>b</I>-dodecahydro-1<I>H</I>-picene-
2-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2R,3S,4S,5S)-5-car
boxy-2,3,4,5-tetrahydroxypentanoyl]oxy-2,4a,6a,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 "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-2,4a,6a,6b,9,9,12a-hept
amethyl-13-oxidanylidene-10-[(2R,3S,4S,5S)-2,3,4,5,6-pentakis(oxidanyl)-6-oxid
anylidene-hexanoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-
carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2R,3S,4S,5S)-5-car
boxy-2,3,4,5-tetrahydroxy-pentanoyl]oxy-13-keto-2,4a,6a,6b,9,9,12a-heptamethyl
-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C36H54O11/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22
(31)47-29(44)26(41)24(39)23(38)25(40)28(42)43)20(37)16-18-19-17-33(4,30(45)46)
13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,38-41H,8-15,17H2,1-7H3,(H,42,43)(H
,45,46)/t19-,21?,22+,23+,24+,25+,26-,27-,32-,33+,34+,35-,36-/m1/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "WCQRMROPDMTVQA-QARBWENQSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 41, 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 "662.36661253"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C36H54O11"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "662.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1(C2CCC3(C(C2(CCC1OC(=O)C(C(C(C(C(=O)O)O)O)O)O)C)C(=O)C=
C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C(C5C
C[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)C)(
C)C(=O)O"
      },
      {
        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 { 199, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "662.36661253"
      }
    },
    count {
      heavy-atom 47,
      atom-chiral 13,
      atom-chiral-def 12,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}