PC-Compounds ::= {
  {
    id {
      id cid 67933487
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        40,
        40,
        41,
        41,
        42,
        42,
        42,
        43
      },
      aid2 {
        23,
        39,
        24,
        39,
        42,
        40,
        97,
        41,
        98,
        43,
        99,
        44,
        100,
        44,
        11,
        12,
        14,
        25,
        11,
        13,
        21,
        27,
        24,
        45,
        17,
        20,
        28,
        15,
        16,
        46,
        16,
        47,
        48,
        23,
        34,
        35,
        49,
        50,
        18,
        30,
        19,
        29,
        51,
        22,
        31,
        36,
        22,
        52,
        53,
        26,
        54,
        55,
        56,
        57,
        26,
        58,
        30,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        32,
        70,
        71,
        72,
        33,
        73,
        74,
        33,
        37,
        38,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        86,
        87,
        88,
        89,
        90,
        91,
        40,
        92,
        41,
        93,
        43,
        94,
        43,
        44,
        95,
        96
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 11,
        top 14,
        bottom 12,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 11,
        top 21,
        bottom 13,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 9,
        top 10,
        bottom 24,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 9,
        top 17,
        bottom 20,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 10,
        top 15,
        bottom 16,
        below 46,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 17,
        top 29,
        bottom 19,
        below 51,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 18,
        top 22,
        bottom 31,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 1,
        top 26,
        bottom 15,
        below 58,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 39,
        above 1,
        top 3,
        bottom 40,
        below 92,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 40,
        above 4,
        top 39,
        bottom 41,
        below 93,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 41,
        above 5,
        top 43,
        bottom 40,
        below 94,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 42,
        above 3,
        top 43,
        bottom 44,
        below 95,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 43,
        above 6,
        top 41,
        bottom 42,
        below 96,
        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
        },
        conformers {
          {
            x {
              { 68671, 10, -4 },
              { 5172, 10, -3 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 77681, 10, -4 },
              { 6892, 10, -3 },
              { 6904, 10, -3 },
              { 77643, 10, -4 },
              { 7792, 10, -3 },
              { 86801, 10, -4 },
              { 78046, 10, -4 },
              { 86921, 10, -4 },
              { 68963, 10, -4 },
              { 68762, 10, -4 },
              { 77722, 10, -4 },
              { 86723, 10, -4 },
              { 59421, 10, -4 },
              { 86763, 10, -4 },
              { 68671, 10, -4 },
              { 60361, 10, -4 },
              { 87522, 10, -4 },
              { 59295, 10, -4 },
              { 60279, 10, -4 },
              { 87497, 10, -4 },
              { 59223, 10, -4 },
              { 60322, 10, -4 },
              { 77764, 10, -4 },
              { 59014, 10, -4 },
              { 68347, 10, -4 },
              { 88046, 10, -4 },
              { 83113, 10, -4 },
              { 86324, 10, -4 },
              { 53881, 10, -4 },
              { 49015, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 76385, 10, -4 },
              { 83314, 10, -4 },
              { 92921, 10, -4 },
              { 88824, 10, -4 },
              { 89079, 10, -4 },
              { 93017, 10, -4 },
              { 61502, 10, -4 },
              { 88791, 10, -4 },
              { 92836, 10, -4 },
              { 57398, 10, -4 },
              { 533, 10, -2 },
              { 92868, 10, -4 },
              { 88876, 10, -4 },
              { 74046, 10, -4 },
              { 88623, 10, -4 },
              { 93624, 10, -4 },
              { 86422, 10, -4 },
              { 53199, 10, -4 },
              { 57137, 10, -4 },
              { 634, 10, -2 },
              { 54922, 10, -4 },
              { 57158, 10, -4 },
              { 86444, 10, -4 },
              { 93607, 10, -4 },
              { 8855, 10, -3 },
              { 53095, 10, -4 },
              { 57246, 10, -4 },
              { 54941, 10, -4 },
              { 83869, 10, -4 },
              { 79877, 10, -4 },
              { 72302, 10, -4 },
              { 64319, 10, -4 },
              { 88094, 10, -4 },
              { 94246, 10, -4 },
              { 87998, 10, -4 },
              { 77767, 10, -4 },
              { 86254, 10, -4 },
              { 88458, 10, -4 },
              { 89486, 10, -4 },
              { 91657, 10, -4 },
              { 83162, 10, -4 },
              { 59202, 10, -4 },
              { 50699, 10, -4 },
              { 4856, 10, -3 },
              { 4892, 10, -3 },
              { 42816, 10, -4 },
              { 49111, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 4269, 10, -3 },
              { 3732, 10, -3 },
              { 7404, 10, -3 },
              { 5672, 10, -3 },
              { 3403, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { -31941, 10, -4 },
              { 9961, 10, -4 },
              { -31941, 10, -4 },
              { -51941, 10, -4 },
              { -61941, 10, -4 },
              { -51941, 10, -4 },
              { -36941, 10, -4 },
              { -21941, 10, -4 },
              { 15061, 10, -4 },
              { -388, 10, -4 },
              { 10028, 10, -4 },
              { 25061, 10, -4 },
              { -5631, 10, -4 },
              { 10028, 10, -4 },
              { -1648, 10, -3 },
              { -388, 10, -4 },
              { 30027, 10, -4 },
              { 40442, 10, -4 },
              { 45754, 10, -4 },
              { 30164, 10, -4 },
              { -5631, 10, -4 },
              { 4058, 10, -3 },
              { -21941, 10, -4 },
              { 14994, 10, -4 },
              { 16835, 10, -4 },
              { -1648, 10, -3 },
              { 4645, 10, -4 },
              { 23362, 10, -4 },
              { 45611, 10, -4 },
              { 24994, 10, -4 },
              { 56604, 10, -4 },
              { 56459, 10, -4 },
              { 61992, 10, -4 },
              { -16403, 10, -4 },
              { -25102, 10, -4 },
              { 50854, 10, -4 },
              { 65041, 10, -4 },
              { 56305, 10, -4 },
              { -36941, 10, -4 },
              { -46941, 10, -4 },
              { -51941, 10, -4 },
              { -36941, 10, -4 },
              { -46941, 10, -4 },
              { -31941, 10, -4 },
              { 5749, 10, -4 },
              { -8689, 10, -4 },
              { 9037, 10, -4 },
              { 15888, 10, -4 },
              { -62, 10, -2 },
              { 743, 10, -4 },
              { 36023, 10, -4 },
              { 24319, 10, -4 },
              { 31202, 10, -4 },
              { 23, 10, -3 },
              { -6621, 10, -4 },
              { 39496, 10, -4 },
              { 46409, 10, -4 },
              { -25031, 10, -4 },
              { 10734, 10, -4 },
              { 17936, 10, -4 },
              { 22937, 10, -4 },
              { -15349, 10, -4 },
              { -22292, 10, -4 },
              { 10003, 10, -4 },
              { 7766, 10, -4 },
              { -712, 10, -4 },
              { 17252, 10, -4 },
              { 22309, 10, -4 },
              { 29472, 10, -4 },
              { 46554, 10, -4 },
              { 39735, 10, -4 },
              { 28073, 10, -4 },
              { 55519, 10, -4 },
              { 62433, 10, -4 },
              { 66767, 10, -4 },
              { 66706, 10, -4 },
              { -22603, 10, -4 },
              { -16355, 10, -4 },
              { -10203, 10, -4 },
              { -28243, 10, -4 },
              { -30447, 10, -4 },
              { -2196, 10, -3 },
              { 45521, 10, -4 },
              { 54016, 10, -4 },
              { 56187, 10, -4 },
              { 68224, 10, -4 },
              { 70362, 10, -4 },
              { 61859, 10, -4 },
              { 62504, 10, -4 },
              { 56209, 10, -4 },
              { 50106, 10, -4 },
              { -30741, 10, -4 },
              { -53141, 10, -4 },
              { -55041, 10, -4 },
              { -30741, 10, -4 },
              { -43841, 10, -4 },
              { -48841, 10, -4 },
              { -65041, 10, -4 },
              { -58141, 10, -4 },
              { -33841, 10, -4 }
            },
            style {
              annotation {
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-down,
                wavy,
                wedge-down,
                wedge-up,
                wedge-up,
                wavy,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down
              },
              aid1 {
                9,
                10,
                11,
                12,
                13,
                18,
                19,
                23,
                39,
                40,
                41,
                42,
                43
              },
              aid2 {
                25,
                27,
                45,
                28,
                16,
                51,
                36,
                1,
                1,
                4,
                5,
                44,
                6
              }
            }
          }
        }
      }
    },
    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 { 124, 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 8
      },
      {
        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 4
      },
      {
        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 3
      },
      {
        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 '00000371F07C3C000000000000000000000000000000000000003460
C1820000000000C00000001A00000800000F14B080030208000006008802A0D208020000002000
0000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000
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)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6
b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H
-picen-3-yl]oxy]-3,4,5-trihydroxy-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)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6
b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H
-picen-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-[[(3<I>S</I>,6
<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>R</I>,12<I>a</I><I>S</I>,14<I>a
</I><I>R</I>,14<I>b</I><I>S</I>)-4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,11,14<I>
b</I>-octamethyl-14-oxo-2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14<I>a</I>-do
decahydro-1<I>H</I>-picen-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)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6
b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H
-picen-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)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6
b,8a,11,11,14b-octamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dode
cahydro-1H-picen-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)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bS)-14-keto-
4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1
H-picen-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/C36H56O8/c1-31(2)13-14-33(5)15-16-35(7)19(20(33)1
8-31)17-21(37)28-34(6)11-10-23(32(3,4)22(34)9-12-36(28,35)8)43-30-26(40)24(38)
25(39)27(44-30)29(41)42/h17,20,22-28,30,38-40H,9-16,18H2,1-8H3,(H,41,42)/t20-,
22?,23+,24+,25+,26-,27+,28-,30?,33-,34+,35-,36-/m1/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "QVYFYXXZDZYTIA-DROLCTLYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 67, 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 "616.39751874"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C36H56O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "616.8"
      },
      {
        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(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O
6)C(=O)O)O)O)O)C)C)C2C1)C)C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](
C5(C)C)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@H]1CC(CC2)(C)C)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 { 134, 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 "616.39751874"
      }
    },
    count {
      heavy-atom 44,
      atom-chiral 13,
      atom-chiral-def 11,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}