PC-Compounds ::= {
  {
    id {
      id cid 70679097
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        39,
        40,
        40,
        41,
        41,
        42,
        42,
        43,
        44,
        44,
        45,
        45,
        46,
        46,
        47,
        47,
        48,
        49,
        50,
        50,
        50,
        51,
        51,
        51
      },
      aid2 {
        27,
        28,
        24,
        36,
        29,
        31,
        30,
        31,
        28,
        39,
        37,
        43,
        36,
        44,
        25,
        79,
        32,
        83,
        33,
        84,
        34,
        85,
        35,
        86,
        40,
        87,
        41,
        88,
        42,
        89,
        43,
        90,
        45,
        91,
        46,
        92,
        47,
        96,
        48,
        49,
        26,
        48,
        76,
        38,
        49,
        80,
        25,
        27,
        52,
        26,
        53,
        28,
        54,
        45,
        55,
        56,
        32,
        39,
        57,
        35,
        37,
        58,
        33,
        59,
        34,
        60,
        34,
        61,
        62,
        38,
        63,
        40,
        65,
        46,
        64,
        43,
        66,
        67,
        68,
        41,
        69,
        42,
        70,
        44,
        71,
        72,
        47,
        73,
        74,
        75,
        77,
        78,
        81,
        82,
        50,
        51,
        93,
        94,
        95,
        97,
        98,
        99
      },
      order {
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 24,
        above 2,
        top 25,
        bottom 27,
        below 52,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 8,
        top 24,
        bottom 26,
        below 53,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 22,
        top 28,
        bottom 25,
        below 54,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 1,
        top 24,
        bottom 45,
        below 55,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 1,
        top 5,
        bottom 26,
        below 56,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 3,
        top 32,
        bottom 39,
        below 57,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 30,
        above 4,
        top 35,
        bottom 37,
        below 58,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 31,
        above 3,
        top 4,
        bottom 33,
        below 59,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 32,
        above 9,
        top 29,
        bottom 34,
        below 60,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 33,
        above 10,
        top 31,
        bottom 34,
        below 61,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 34,
        above 11,
        top 32,
        bottom 33,
        below 62,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 35,
        above 12,
        top 30,
        bottom 38,
        below 63,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 36,
        above 2,
        top 40,
        bottom 7,
        below 65,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 37,
        above 6,
        top 30,
        bottom 46,
        below 64,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 38,
        above 23,
        top 43,
        bottom 35,
        below 66,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 40,
        above 13,
        top 36,
        bottom 41,
        below 69,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 41,
        above 14,
        top 42,
        bottom 40,
        below 70,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 42,
        above 15,
        top 44,
        bottom 41,
        below 71,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 43,
        above 6,
        top 16,
        bottom 38,
        below 72,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 44,
        above 7,
        top 42,
        bottom 47,
        below 73,
        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
        },
        conformers {
          {
            x {
              { 68671, 10, -4 },
              { 4269, 10, -3 },
              { 103312, 10, -4 },
              { 120632, 10, -4 },
              { 77331, 10, -4 },
              { 129292, 10, -4 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 85991, 10, -4 },
              { 120632, 10, -4 },
              { 103312, 10, -4 },
              { 103312, 10, -4 },
              { 25369, 10, -4 },
              { 25369, 10, -4 },
              { 4269, 10, -3 },
              { 120632, 10, -4 },
              { 68671, 10, -4 },
              { 146613, 10, -4 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 111972, 10, -4 },
              { 6001, 10, -3 },
              { 103312, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 94651, 10, -4 },
              { 120632, 10, -4 },
              { 111972, 10, -4 },
              { 94651, 10, -4 },
              { 111972, 10, -4 },
              { 103312, 10, -4 },
              { 111972, 10, -4 },
              { 4269, 10, -3 },
              { 129292, 10, -4 },
              { 111972, 10, -4 },
              { 85991, 10, -4 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 4269, 10, -3 },
              { 120632, 10, -4 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 137953, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 103312, 10, -4 },
              { 5135, 10, -3 },
              { 94651, 10, -4 },
              { 45981, 10, -4 },
              { 5672, 10, -3 },
              { 54641, 10, -4 },
              { 6538, 10, -3 },
              { 68671, 10, -4 },
              { 94651, 10, -4 },
              { 126002, 10, -4 },
              { 117341, 10, -4 },
              { 94651, 10, -4 },
              { 111972, 10, -4 },
              { 108681, 10, -4 },
              { 111972, 10, -4 },
              { 134662, 10, -4 },
              { 3732, 10, -3 },
              { 111972, 10, -4 },
              { 89976, 10, -4 },
              { 82006, 10, -4 },
              { 2866, 10, -3 },
              { 3403, 10, -3 },
              { 48059, 10, -4 },
              { 115263, 10, -4 },
              { 5672, 10, -3 },
              { 5789, 10, -3 },
              { 53905, 10, -4 },
              { 6538, 10, -3 },
              { 133967, 10, -4 },
              { 141938, 10, -4 },
              { 3732, 10, -3 },
              { 97942, 10, -4 },
              { 62131, 10, -4 },
              { 66116, 10, -4 },
              { 85991, 10, -4 },
              { 126002, 10, -4 },
              { 108681, 10, -4 },
              { 97942, 10, -4 },
              { 2, 10, 0 },
              { 25369, 10, -4 },
              { 48059, 10, -4 },
              { 126002, 10, -4 },
              { 68671, 10, -4 },
              { 151982, 10, -4 },
              { 4515, 10, -3 },
              { 5135, 10, -3 },
              { 5755, 10, -3 },
              { 6538, 10, -3 },
              { 97751, 10, -4 },
              { 89282, 10, -4 },
              { 91551, 10, -4 }
            },
            y {
              { -25, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { -175, 10, -2 },
              { 125, 10, -2 },
              { 175, 10, -2 },
              { -175, 10, -2 },
              { -325, 10, -2 },
              { -325, 10, -2 },
              { -425, 10, -2 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { 325, 10, -2 },
              { 425, 10, -2 },
              { 275, 10, -2 },
              { 175, 10, -2 },
              { 25, 10, -2 },
              { 425, 10, -2 },
              { -275, 10, -2 },
              { 325, 10, -2 },
              { -275, 10, -2 },
              { 175, 10, -2 },
              { -25, 10, -2 },
              { -125, 10, -2 },
              { -175, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { -175, 10, -2 },
              { -25, 10, -2 },
              { -175, 10, -2 },
              { -275, 10, -2 },
              { -275, 10, -2 },
              { -325, 10, -2 },
              { 25, 10, -2 },
              { 125, 10, -2 },
              { 25, 10, -2 },
              { 125, 10, -2 },
              { -125, 10, -2 },
              { 175, 10, -2 },
              { 275, 10, -2 },
              { 325, 10, -2 },
              { 175, 10, -2 },
              { 275, 10, -2 },
              { 125, 10, -2 },
              { -25, 10, -2 },
              { 325, 10, -2 },
              { -325, 10, -2 },
              { 275, 10, -2 },
              { -425, 10, -2 },
              { 325, 10, -2 },
              { -56, 10, -2 },
              { -156, 10, -2 },
              { -206, 10, -2 },
              { 56, 10, -2 },
              { -187, 10, -2 },
              { -113, 10, -2 },
              { -56, 10, -2 },
              { -206, 10, -2 },
              { -337, 10, -2 },
              { -337, 10, -2 },
              { -356, 10, -2 },
              { -37, 10, -2 },
              { 56, 10, -2 },
              { 94, 10, -2 },
              { 187, 10, -2 },
              { -7751, 10, -4 },
              { -7751, 10, -4 },
              { 206, 10, -2 },
              { 337, 10, -2 },
              { 356, 10, -2 },
              { 206, 10, -2 },
              { 244, 10, -2 },
              { 18326, 10, -4 },
              { 11423, 10, -4 },
              { -306, 10, -2 },
              { -7249, 10, -4 },
              { -7249, 10, -4 },
              { -144, 10, -2 },
              { 144, 10, -2 },
              { 26674, 10, -4 },
              { 33577, 10, -4 },
              { -387, 10, -2 },
              { -294, 10, -2 },
              { -456, 10, -2 },
              { 6, 10, -2 },
              { 156, 10, -2 },
              { 387, 10, -2 },
              { 456, 10, -2 },
              { 306, 10, -2 },
              { 237, 10, -2 },
              { -6, 10, -2 },
              { -425, 10, -2 },
              { -487, 10, -2 },
              { -425, 10, -2 },
              { 456, 10, -2 },
              { 37869, 10, -4 },
              { 356, 10, -2 },
              { 27131, 10, -4 }
            },
            style {
              annotation {
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-up,
                wedge-up,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-up
              },
              aid1 {
                24,
                25,
                26,
                27,
                28,
                29,
                30,
                31,
                32,
                33,
                34,
                35,
                36,
                37,
                38,
                40,
                41,
                42,
                43,
                44
              },
              aid2 {
                2,
                8,
                22,
                45,
                5,
                39,
                4,
                4,
                9,
                10,
                11,
                12,
                2,
                46,
                23,
                13,
                14,
                15,
                16,
                47
              }
            }
          }
        }
      }
    },
    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 { 114, 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 21
      },
      {
        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 14
      },
      {
        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 12
      },
      {
        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 '00000371F07B3E000000000000000000000000000000000000002448
91200000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000274000071600970001F0700F0000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6
R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydrox
y-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,
4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahy
dropyran-3-yl]acetamide"
      },
      {
        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 "N-[(2R,3R,4R,5S,6R)-5-[[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,
6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydr
oxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxymethyl]-3,4,5-trihydroxy-2-oxa
nyl]oxy]-2,4-dihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "<I>N</I>-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</
I>)-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[(2<I>R</I>,3<I>
R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5
-[(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-(hydr
oxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,4-
dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6
R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydrox
y-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl
]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6
R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-t
ris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl
)oxan-2-yl]oxy-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6
R)-3-acetamido-4-hydroxy-6-methylol-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-met
hylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydrox
y-tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-methylol-tetrahydropyran-3-yl]aceta
mide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C28H48N2O21/c1-7(34)29-13-17(38)23(10(4-32)46-25(
13)44)50-28-22(43)20(41)16(37)12(49-28)6-45-26-14(30-8(2)35)18(39)24(11(5-33)4
8-26)51-27-21(42)19(40)15(36)9(3-31)47-27/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29
,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19+,20+,21-,22-,23-,24-,
25-,26-,27+,28+/m1/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "SVIRFPAAZYGYOL-AVDRWFNSSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { -9, 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 "748.27495654"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C28H48N2O21"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "748.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC4
C(C(C(C(O4)CO)O)O)O)O)NC(=O)C)O)O)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]
([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C
@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)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 { 366, 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 "748.27495654"
      }
    },
    count {
      heavy-atom 51,
      atom-chiral 20,
      atom-chiral-def 20,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}