PC-Compounds ::= {
  {
    id {
      id cid 70693828
    },
    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,
        102,
        103,
        104,
        105,
        106,
        107,
        108,
        109,
        110,
        111,
        112,
        113,
        114,
        115,
        116,
        117,
        118,
        119,
        120,
        121,
        122,
        123,
        124,
        125,
        126,
        127,
        128,
        129,
        130,
        131,
        132,
        133,
        134,
        135,
        136,
        137,
        138,
        139,
        140,
        141,
        142,
        143,
        144,
        145,
        146,
        147,
        148,
        149,
        150,
        151,
        152,
        153,
        154,
        155,
        156,
        157,
        158,
        159,
        160
      },
      element {
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        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
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        c,
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        c,
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        c,
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        c,
        c,
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        c,
        c,
        c,
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
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        h,
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        h,
        h,
        h,
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        h,
        h,
        h,
        h,
        h,
        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
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        h,
        h,
        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36,
        37,
        38,
        38,
        38,
        39,
        40,
        40,
        41,
        41,
        41,
        42,
        42,
        42,
        43,
        43,
        43,
        44,
        44,
        45,
        45,
        46,
        46,
        46,
        47,
        48,
        48,
        49,
        49,
        49,
        50,
        50,
        50,
        51,
        51,
        51,
        52,
        52,
        52,
        53,
        53,
        54,
        55,
        55,
        56,
        57,
        57,
        58,
        58,
        58,
        59,
        60,
        60,
        60,
        61,
        61,
        62,
        62,
        64,
        64,
        64,
        65,
        65,
        66,
        66,
        67,
        67,
        68,
        68,
        69,
        69,
        69,
        70,
        70,
        71,
        71,
        71,
        72,
        73,
        73,
        74,
        74,
        74,
        75,
        76,
        76
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      aid2 {
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        116,
        40,
        53,
        44,
        54,
        47,
        56,
        48,
        123,
        53,
        58,
        55,
        62,
        54,
        56,
        57,
        133,
        59,
        67,
        62,
        71,
        63,
        144,
        63,
        67,
        74,
        66,
        149,
        68,
        153,
        70,
        154,
        72,
        155,
        73,
        158,
        75,
        159,
        76,
        160,
        24,
        26,
        28,
        38,
        25,
        35,
        77,
        27,
        36,
        41,
        29,
        34,
        43,
        32,
        33,
        78,
        32,
        79,
        80,
        30,
        39,
        31,
        42,
        81,
        37,
        44,
        48,
        82,
        83,
        40,
        49,
        50,
        37,
        84,
        85,
        39,
        86,
        87,
        45,
        88,
        89,
        90,
        91,
        92,
        93,
        94,
        45,
        95,
        96,
        97,
        98,
        46,
        99,
        100,
        101,
        102,
        103,
        47,
        104,
        105,
        106,
        47,
        51,
        52,
        107,
        108,
        109,
        110,
        111,
        112,
        113,
        114,
        115,
        117,
        118,
        119,
        120,
        121,
        122,
        55,
        124,
        60,
        57,
        125,
        61,
        59,
        126,
        59,
        63,
        127,
        128,
        129,
        130,
        131,
        64,
        65,
        66,
        132,
        134,
        135,
        136,
        69,
        137,
        68,
        138,
        70,
        139,
        72,
        140,
        141,
        142,
        143,
        73,
        145,
        72,
        146,
        147,
        148,
        75,
        150,
        75,
        76,
        151,
        152,
        156,
        157
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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,
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 23,
        above 24,
        top 28,
        bottom 26,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 23,
        top 25,
        bottom 35,
        below 77,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 24,
        top 36,
        bottom 27,
        below 41,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 23,
        top 29,
        bottom 34,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 25,
        top 32,
        bottom 33,
        below 78,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 30,
        above 29,
        top 31,
        bottom 42,
        below 81,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 31,
        above 30,
        top 37,
        bottom 44,
        below 48,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 37,
        above 1,
        top 31,
        bottom 34,
        below 90,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 40,
        above 2,
        top 45,
        bottom 33,
        below 95,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 44,
        above 3,
        top 47,
        bottom 31,
        below 104,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 47,
        above 4,
        top 44,
        bottom 46,
        below 107,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 53,
        above 2,
        top 55,
        bottom 6,
        below 124,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 55,
        above 7,
        top 53,
        bottom 57,
        below 125,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 57,
        above 10,
        top 59,
        bottom 55,
        below 126,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 58,
        above 6,
        top 59,
        bottom 63,
        below 127,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 59,
        above 11,
        top 57,
        bottom 58,
        below 128,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 62,
        above 7,
        top 66,
        bottom 12,
        below 132,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 66,
        above 16,
        top 62,
        bottom 68,
        below 138,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 67,
        above 11,
        top 70,
        bottom 15,
        below 139,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 68,
        above 17,
        top 72,
        bottom 66,
        below 140,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 70,
        above 18,
        top 67,
        bottom 73,
        below 145,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 72,
        above 19,
        top 68,
        bottom 71,
        below 148,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 73,
        above 20,
        top 75,
        bottom 70,
        below 150,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 74,
        above 15,
        top 75,
        bottom 76,
        below 151,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 75,
        above 21,
        top 74,
        bottom 73,
        below 152,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 61,
        ltop 56,
        lbottom 64,
        right 65,
        rtop 137,
        rbottom 69,
        parity opposite,
        type planar
      }
    },
    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,
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          38,
          39,
          40,
          41,
          42,
          43,
          44,
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          46,
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          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
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          57,
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          60,
          61,
          62,
          63,
          64,
          65,
          66,
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          68,
          69,
          70,
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          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
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          83,
          84,
          85,
          86,
          87,
          88,
          89,
          90,
          91,
          92,
          93,
          94,
          95,
          96,
          97,
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          100,
          101,
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          103,
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          105,
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          108,
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          112,
          113,
          114,
          115,
          116,
          117,
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          119,
          120,
          121,
          122,
          123,
          124,
          125,
          126,
          127,
          128,
          129,
          130,
          131,
          132,
          133,
          134,
          135,
          136,
          137,
          138,
          139,
          140,
          141,
          142,
          143,
          144,
          145,
          146,
          147,
          148,
          149,
          150,
          151,
          152,
          153,
          154,
          155,
          156,
          157,
          158,
          159,
          160
        },
        conformers {
          {
            x {
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    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
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          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
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      },
      {
        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 22
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
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          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 11
      },
      {
        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 14
      },
      {
        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 '00000371F07C3E000000000000000000000000000000000000003468
D1820000000000C00000001A00000800000F14B08003020800000600880220D208020000002000
0000080140004811141600210422500005A0000F2183CAECFC4F8000000000000000C000060000
308000000000000000'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,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14
aR,14bR)-9-acetoxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethy
l-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradec
ahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydrox
ymethyl)tetrahydropyran-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropy
ran-2-yl]oxy-tetrahydropyran-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,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14
aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamet
hyl-10-[(E)-2-methyl-1-oxobut-2-enoxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tet
radecahydropicen-3-yl]oxy]-4-hydroxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(
hydroxymethyl)-2-oxanyl]oxy]-5-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-
2-oxanecarboxylic 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>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[(3
<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>R</I>,8<I>a
</I><I>R</I>,9<I>R</I>,10<I>R</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b
</I><I>R</I>)-9-acetyloxy-8-hydroxy-8<I>a</I>-(hydroxymethyl)-4,4,6<I>a</I>,6<
I>b</I>,11,11,14<I>b</I>-heptamethyl-10-[(<I>E</I>)-2-methylbut-2-enoyl]oxy-1,
2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14,14<I>a</I>-tetradecahydropicen-3-y
l]oxy]-4-hydroxy-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-
trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<
I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-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,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14
aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamet
hyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetrad
ecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydr
oxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-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,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14
aR,14bR)-9-acetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E
)-2-methylbut-2-enoyl]oxy-8-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetra
decahydropicen-3-yl]oxy]-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxid
anyl)oxan-2-yl]oxy-4-oxidanyl-5-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]o
xy-oxane-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,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14
aR,14bR)-9-acetoxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylb
ut-2-enoyl]oxy-8a-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydrop
icen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetra
hydropyran-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-
tetrahydropyran-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/C54H84O22/c1-11-23(2)45(68)76-42-43(70-24(3)57)54
(22-56)26(18-49(42,4)5)25-12-13-30-51(8)16-15-32(50(6,7)29(51)14-17-52(30,9)53
(25,10)19-31(54)59)72-48-40(74-46-36(63)33(60)27(58)21-69-46)38(65)39(41(75-48
)44(66)67)73-47-37(64)35(62)34(61)28(20-55)71-47/h11-12,26-43,46-48,55-56,58-6
5H,13-22H2,1-10H3,(H,66,67)/b23-11+/t26-,27+,28+,29-,30+,31+,32-,33-,34-,35-,3
6+,37+,38-,39-,40+,41-,42-,43-,46-,47-,48+,51-,52+,53+,54-/m0/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "IPFDFDDPNFXBGM-PVPCDQIQSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 2, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "1084.54542430"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C54H84O22"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "1085.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC
2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(CO8)O)O)O)C
)CO)OC(=O)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=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C
@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)
C(=O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H
](CO8)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C"
      },
      {
        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 { 348, 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 "1084.54542430"
      }
    },
    count {
      heavy-atom 76,
      atom-chiral 25,
      atom-chiral-def 25,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}