PC-Compounds ::= {
  {
    id {
      id cid 70680342
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        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,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        39,
        40,
        41,
        41,
        41,
        42,
        42,
        42,
        43,
        43,
        43
      },
      aid2 {
        20,
        24,
        21,
        27,
        24,
        30,
        29,
        32,
        32,
        35,
        22,
        65,
        26,
        69,
        27,
        70,
        28,
        71,
        33,
        72,
        34,
        73,
        36,
        74,
        37,
        81,
        38,
        39,
        40,
        23,
        38,
        61,
        25,
        39,
        62,
        31,
        40,
        66,
        21,
        22,
        44,
        29,
        45,
        23,
        46,
        27,
        47,
        25,
        48,
        26,
        49,
        28,
        50,
        51,
        30,
        52,
        53,
        54,
        36,
        55,
        32,
        33,
        56,
        57,
        34,
        58,
        35,
        59,
        37,
        60,
        63,
        64,
        67,
        68,
        41,
        42,
        43,
        75,
        76,
        77,
        78,
        79,
        80,
        82,
        83,
        84
      },
      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,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 20,
        above 1,
        top 21,
        bottom 22,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 2,
        top 20,
        bottom 29,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 6,
        top 20,
        bottom 23,
        below 46,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 17,
        top 27,
        bottom 22,
        below 47,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 1,
        top 25,
        bottom 3,
        below 48,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 18,
        top 24,
        bottom 26,
        below 49,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 7,
        top 28,
        bottom 25,
        below 50,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 2,
        top 23,
        bottom 8,
        below 51,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 9,
        top 26,
        bottom 30,
        below 52,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 30,
        above 3,
        top 28,
        bottom 36,
        below 55,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 31,
        above 19,
        top 32,
        bottom 33,
        below 56,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 32,
        above 4,
        top 31,
        bottom 5,
        below 57,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 33,
        above 10,
        top 34,
        bottom 31,
        below 58,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 34,
        above 11,
        top 33,
        bottom 35,
        below 59,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 35,
        above 5,
        top 34,
        bottom 37,
        below 60,
        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
        },
        conformers {
          {
            x {
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 77331, 10, -4 },
              { 4269, 10, -3 },
              { 94651, 10, -4 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 25369, 10, -4 },
              { 77331, 10, -4 },
              { 25369, 10, -4 },
              { 103312, 10, -4 },
              { 25369, 10, -4 },
              { 68671, 10, -4 },
              { 94651, 10, -4 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 85991, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 85991, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 77331, 10, -4 },
              { 25369, 10, -4 },
              { 103312, 10, -4 },
              { 3403, 10, -3 },
              { 68671, 10, -4 },
              { 111972, 10, -4 },
              { 3403, 10, -3 },
              { 77331, 10, -4 },
              { 63301, 10, -4 },
              { 68671, 10, -4 },
              { 71962, 10, -4 },
              { 85991, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 5135, 10, -3 },
              { 85991, 10, -4 },
              { 6538, 10, -3 },
              { 5789, 10, -3 },
              { 53905, 10, -4 },
              { 7404, 10, -3 },
              { 5672, 10, -3 },
              { 5135, 10, -3 },
              { 48059, 10, -4 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 94651, 10, -4 },
              { 4269, 10, -3 },
              { 79451, 10, -4 },
              { 83437, 10, -4 },
              { 827, 10, -2 },
              { 6001, 10, -3 },
              { 19264, 10, -4 },
              { 23249, 10, -4 },
              { 4269, 10, -3 },
              { 94651, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 827, 10, -2 },
              { 115072, 10, -4 },
              { 117341, 10, -4 },
              { 108872, 10, -4 },
              { 4023, 10, -3 },
              { 3403, 10, -3 },
              { 2783, 10, -3 },
              { 2, 10, 0 },
              { 74231, 10, -4 },
              { 827, 10, -2 },
              { 80431, 10, -4 }
            },
            y {
              { 1, 10, 0 },
              { -1, 10, 0 },
              { 25, 10, -1 },
              { -2, 10, 0 },
              { -2, 10, 0 },
              { 2, 10, 0 },
              { 4, 10, 0 },
              { -1, 10, 0 },
              { 5, 10, 0 },
              { -5, 10, 0 },
              { -4, 10, 0 },
              { 5, 10, 0 },
              { -1, 10, 0 },
              { -5, 10, -1 },
              { 2, 10, 0 },
              { -25, 10, -1 },
              { 1, 10, 0 },
              { 2, 10, 0 },
              { -4, 10, 0 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 1, 10, 0 },
              { 5, 10, -1 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 35, 10, -1 },
              { -5, 10, -1 },
              { 4, 10, 0 },
              { -1, 10, 0 },
              { 35, 10, -1 },
              { -35, 10, -1 },
              { -25, 10, -1 },
              { -4, 10, 0 },
              { -35, 10, -1 },
              { -25, 10, -1 },
              { 4, 10, 0 },
              { -2, 10, 0 },
              { 5, 10, -1 },
              { 25, 10, -1 },
              { -35, 10, -1 },
              { 1, 10, 0 },
              { 35, 10, -1 },
              { -4, 10, 0 },
              { 19, 10, -2 },
              { -112, 10, -2 },
              { 131, 10, -2 },
              { 112, 10, -2 },
              { 169, 10, -2 },
              { 281, 10, -2 },
              { 412, 10, -2 },
              { -112, 10, -2 },
              { 431, 10, -2 },
              { -4174, 10, -4 },
              { -11077, 10, -4 },
              { 319, 10, -2 },
              { -319, 10, -2 },
              { -188, 10, -2 },
              { -431, 10, -2 },
              { -412, 10, -2 },
              { -188, 10, -2 },
              { 162, 10, -2 },
              { 138, 10, -2 },
              { 34174, 10, -4 },
              { 41077, 10, -4 },
              { 231, 10, -2 },
              { -462, 10, -2 },
              { -18923, 10, -4 },
              { -25826, 10, -4 },
              { 462, 10, -2 },
              { -162, 10, -2 },
              { 531, 10, -2 },
              { -531, 10, -2 },
              { -369, 10, -2 },
              { 531, 10, -2 },
              { 4631, 10, -4 },
              { 131, 10, -2 },
              { 15369, 10, -4 },
              { 35, 10, -1 },
              { 412, 10, -2 },
              { 35, 10, -1 },
              { -69, 10, -2 },
              { -45369, 10, -4 },
              { -431, 10, -2 },
              { -34631, 10, -4 }
            },
            style {
              annotation {
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-up
              },
              aid1 {
                20,
                21,
                22,
                23,
                24,
                25,
                26,
                27,
                28,
                30,
                31,
                32,
                33,
                34,
                35
              },
              aid2 {
                1,
                29,
                6,
                17,
                1,
                18,
                7,
                8,
                9,
                36,
                19,
                4,
                10,
                11,
                37
              }
            }
          }
        }
      }
    },
    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 { 962, 10, 0 }
      },
      {
        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 16
      },
      {
        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 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 10
      },
      {
        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
90000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
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-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-di
hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-aceta
mido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2,4-dihydr
oxy-tetrahydropyran-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-[(2S,3R,4R,5R,6R)-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-d
ihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-
dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2,4-dihydroxy-3-oxanyl]acetami
de"
      },
      {
        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>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</
I>)-5-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-acetamido-4,5-dih
ydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S
</I>,6<I>R</I>)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl
]-2,4-dihydroxyoxan-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-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-di
hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-di
hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4-dihydroxyoxan-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-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hyd
roxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-
(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-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-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-di
hydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4
,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-2,4-dihydroxy-tetrahyd
ropyran-3-yl]acetamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C24H41N3O16/c1-7(30)25-13-20(37)21(43-24-15(27-9(
3)32)19(36)17(34)11(5-29)42-24)12(40-22(13)38)6-39-23-14(26-8(2)31)18(35)16(33
)10(4-28)41-23/h10-24,28-29,33-38H,4-6H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)/t10
-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24+/m1/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "SSUUMLTVVTWINF-XFZHNGNHSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { -63, 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 "627.24868223"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C24H41N3O16"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "627.6"
      },
      {
        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)COC2C(C(C(C(O2)CO)O)O)NC(=O)C)OC3C(C(C
(C(O3)CO)O)O)NC(=O)C)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[C@H]2[C@@H]([
C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O
)NC(=O)C)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 { 295, 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 "627.24868223"
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 15,
      atom-chiral-def 15,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}