PC-Compounds ::= {
  {
    id {
      id cid 70692466
    },
    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
      },
      element {
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        39,
        40,
        40,
        41,
        41,
        41,
        42,
        44,
        44,
        44,
        45,
        45,
        45,
        46,
        46,
        47,
        47,
        48,
        48,
        49,
        49,
        50,
        50,
        50,
        51,
        51,
        52,
        53,
        53,
        54,
        54,
        54,
        55,
        57,
        57
      },
      aid2 {
        33,
        46,
        43,
        48,
        42,
        43,
        46,
        50,
        48,
        54,
        47,
        110,
        49,
        113,
        51,
        114,
        52,
        115,
        53,
        118,
        55,
        119,
        56,
        120,
        56,
        57,
        121,
        17,
        19,
        21,
        30,
        18,
        26,
        58,
        20,
        28,
        34,
        22,
        27,
        36,
        23,
        25,
        59,
        23,
        60,
        61,
        24,
        32,
        62,
        63,
        29,
        37,
        64,
        33,
        41,
        42,
        32,
        65,
        66,
        31,
        67,
        68,
        35,
        69,
        70,
        31,
        38,
        43,
        71,
        72,
        73,
        74,
        75,
        76,
        35,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        39,
        86,
        87,
        40,
        88,
        89,
        40,
        44,
        45,
        90,
        91,
        92,
        93,
        94,
        95,
        96,
        97,
        98,
        99,
        100,
        101,
        47,
        102,
        49,
        103,
        51,
        104,
        52,
        105,
        52,
        56,
        106,
        53,
        107,
        108,
        55,
        109,
        55,
        57,
        111,
        112,
        116,
        117
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        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,
        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,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 17,
        top 21,
        bottom 19,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 16,
        top 18,
        bottom 26,
        below 58,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 17,
        top 28,
        bottom 20,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 16,
        top 22,
        bottom 27,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 18,
        top 23,
        bottom 25,
        below 59,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 22,
        top 29,
        bottom 37,
        below 64,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 20,
        top 41,
        bottom 33,
        below 42,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 24,
        top 31,
        bottom 38,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 33,
        above 1,
        top 35,
        bottom 25,
        below 77,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 46,
        above 1,
        top 47,
        bottom 5,
        below 102,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 47,
        above 7,
        top 46,
        bottom 49,
        below 103,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 48,
        above 2,
        top 51,
        bottom 6,
        below 104,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 49,
        above 8,
        top 52,
        bottom 47,
        below 105,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 50,
        above 5,
        top 52,
        bottom 56,
        below 106,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 51,
        above 9,
        top 48,
        bottom 53,
        below 107,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 52,
        above 10,
        top 49,
        bottom 50,
        below 108,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 53,
        above 11,
        top 55,
        bottom 51,
        below 109,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 54,
        above 6,
        top 55,
        bottom 57,
        below 111,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 55,
        above 12,
        top 53,
        bottom 54,
        below 112,
        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,
          102,
          103,
          104,
          105,
          106,
          107,
          108,
          109,
          110,
          111,
          112,
          113,
          114,
          115,
          116,
          117,
          118,
          119,
          120,
          121
        },
        conformers {
          {
            x {
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              { 6001, 10, -3 },
              { 541, 10, -2 },
              { 5135, 10, -3 },
              { 87453, 10, -4 },
              { 4269, 10, -3 },
              { 95824, 10, -4 },
              { 113259, 10, -4 },
              { 6001, 10, -3 },
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              { 67221, 10, -4 },
              { 97278, 10, -4 },
              { 103454, 10, -4 },
              { 9723, 10, -3 },
              { 8693, 10, -3 },
              { 95408, 10, -4 },
              { 97645, 10, -4 },
              { 87266, 10, -4 },
              { 101273, 10, -4 },
              { 5135, 10, -3 },
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              { 90838, 10, -4 },
              { 5135, 10, -3 },
              { 104844, 10, -4 },
              { 3732, 10, -3 },
              { 101157, 10, -4 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 113187, 10, -4 },
              { 6538, 10, -3 },
              { 118823, 10, -4 },
              { 19264, 10, -4 },
              { 23249, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 87756, 10, -4 },
              { 2, 10, 0 }
            },
            y {
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              { 3566, 10, -3 },
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              { -146, 10, -2 },
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              { -17875, 10, -4 },
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              { 20781, 10, -4 },
              { 40979, 10, -4 },
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              { -39974, 10, -4 },
              { -57974, 10, -4 },
              { -6021, 10, -3 },
              { -51732, 10, -4 },
              { 40994, 10, -4 },
              { 38932, 10, -4 },
              { -49091, 10, -4 },
              { 50031, 10, -4 },
              { 65254, 10, -4 },
              { -71491, 10, -4 },
              { 63192, 10, -4 },
              { -73391, 10, -4 },
              { 28933, 10, -4 },
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              { -71491, 10, -4 },
              { 35694, 10, -4 },
              { -67191, 10, -4 },
              { 5873, 10, -3 },
              { -49215, 10, -4 },
              { -56117, 10, -4 },
              { -83391, 10, -4 },
              { -67191, 10, -4 },
              { 83391, 10, -4 },
              { -37191, 10, -4 }
            },
            style {
              annotation {
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-up,
                wedge-down
              },
              aid1 {
                16,
                17,
                18,
                19,
                20,
                24,
                25,
                29,
                33,
                46,
                47,
                48,
                49,
                50,
                51,
                52,
                53,
                54,
                55
              },
              aid2 {
                30,
                58,
                34,
                36,
                59,
                64,
                41,
                43,
                1,
                1,
                7,
                2,
                8,
                56,
                9,
                10,
                11,
                57,
                12
              }
            }
          }
        }
      }
    },
    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 { 162, 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 15
      },
      {
        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 8
      },
      {
        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 '00000371F07C3C000000000000000000000000000000000000003468
C1820000000000C00000001A00000800000F14B08003020800000600880228D288020000002000
0000080140000811101600010422400005A0000F0003CAECFCCF8000000000000000C000060000
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,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR
)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-
6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a
,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carbo
xylic 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,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR
)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-[oxo-[[(2S,3R,4S,5S,6R)-3,4,5-trihy
droxy-6-(hydroxymethyl)-2-oxanyl]oxy]methyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,1
4a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-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>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>a
</I><I>S</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-4-formy
l-4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-hexamethyl-8<I>a</I>-[(2<I>S</I>,3<I>
R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-
yl]oxycarbonyl-1,2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14,14<I>a</I>-tetrad
ecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-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,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR
)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-
6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tet
radecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-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,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR
)-8a-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycarb
onyl-4-methanoyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,
14a-tetradecahydropicen-3-yl]oxy]-3,4,5-tris(oxidanyl)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,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR
)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-
6-methylol-tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14
a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-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/C42H64O15/c1-37(2)13-15-42(36(53)57-34-30(49)27(4
6)26(45)22(18-43)54-34)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-
44)23(38)9-12-41(24,40)6)55-35-31(50)28(47)29(48)32(56-35)33(51)52/h7,19,21-32
,34-35,43,45-50H,8-18H2,1-6H3,(H,51,52)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,3
0+,31+,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "KFNNEUAROQLUQS-ZJDNFKTFSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 3, 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 "808.42452133"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C42H64O15"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "808.9"
      },
      {
        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(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)
C(=O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)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@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC
[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C
)(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)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 { 25, 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 "808.42452133"
      }
    },
    count {
      heavy-atom 57,
      atom-chiral 19,
      atom-chiral-def 19,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}