PC-Compounds ::= {
  {
    id {
      id cid 23648902
    },
    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
      },
      element {
        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,
        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,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        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,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        34,
        34,
        34,
        35,
        36,
        36,
        37,
        38,
        39,
        39,
        40,
        41,
        41,
        42,
        43,
        44,
        44,
        45,
        45,
        46,
        46,
        47,
        47,
        48
      },
      aid2 {
        16,
        78,
        20,
        81,
        29,
        85,
        33,
        88,
        33,
        35,
        36,
        38,
        97,
        37,
        42,
        98,
        11,
        15,
        16,
        24,
        12,
        19,
        49,
        13,
        20,
        50,
        14,
        17,
        51,
        18,
        23,
        27,
        21,
        25,
        52,
        17,
        53,
        54,
        55,
        22,
        26,
        56,
        21,
        57,
        58,
        22,
        59,
        60,
        61,
        62,
        63,
        28,
        64,
        65,
        66,
        67,
        68,
        30,
        31,
        69,
        29,
        70,
        71,
        72,
        73,
        74,
        29,
        75,
        76,
        77,
        32,
        79,
        80,
        82,
        83,
        84,
        33,
        86,
        87,
        35,
        37,
        38,
        41,
        39,
        40,
        40,
        43,
        44,
        45,
        89,
        42,
        90,
        43,
        91,
        46,
        92,
        47,
        93,
        48,
        94,
        48,
        95,
        96
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 15,
        bottom 16,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 10,
        top 19,
        bottom 12,
        below 49,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 11,
        top 13,
        bottom 20,
        below 50,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 12,
        top 14,
        bottom 17,
        below 51,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 13,
        top 23,
        bottom 18,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 10,
        top 25,
        bottom 21,
        below 52,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 1,
        top 17,
        bottom 10,
        below 53,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 14,
        top 26,
        bottom 22,
        below 56,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 2,
        top 12,
        bottom 22,
        below 59,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 15,
        top 30,
        bottom 31,
        below 69,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 3,
        top 26,
        bottom 28,
        below 77,
        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
        },
        conformers {
          {
            x {
              { 50628, 10, -4 },
              { 59506, 10, -4 },
              { 5357, 10, -4 },
              { 9764, 10, -3 },
              { 101212, 10, -4 },
              { 5219, 10, -3 },
              { 34706, 10, -4 },
              { 5219, 10, -3 },
              { 16888, 10, -4 },
              { 59288, 10, -4 },
              { 59288, 10, -4 },
              { 50628, 10, -4 },
              { 41968, 10, -4 },
              { 32868, 10, -4 },
              { 6875, 10, -3 },
              { 50628, 10, -4 },
              { 41968, 10, -4 },
              { 32787, 10, -4 },
              { 6875, 10, -3 },
              { 50789, 10, -4 },
              { 74586, 10, -4 },
              { 41808, 10, -4 },
              { 23599, 10, -4 },
              { 59288, 10, -4 },
              { 71857, 10, -4 },
              { 23433, 10, -4 },
              { 32945, 10, -4 },
              { 1412, 10, -3 },
              { 14037, 10, -4 },
              { 81642, 10, -4 },
              { 65179, 10, -4 },
              { 84749, 10, -4 },
              { 94534, 10, -4 },
              { 43529, 10, -4 },
              { 43529, 10, -4 },
              { 6085, 10, -3 },
              { 5219, 10, -3 },
              { 3459, 10, -3 },
              { 6951, 10, -3 },
              { 6085, 10, -3 },
              { 3459, 10, -3 },
              { 25529, 10, -4 },
              { 25529, 10, -4 },
              { 7817, 10, -3 },
              { 6951, 10, -3 },
              { 86831, 10, -4 },
              { 7817, 10, -3 },
              { 86831, 10, -4 },
              { 60188, 10, -4 },
              { 58022, 10, -4 },
              { 49329, 10, -4 },
              { 77148, 10, -4 },
              { 45259, 10, -4 },
              { 39847, 10, -4 },
              { 35862, 10, -4 },
              { 3282, 10, -3 },
              { 6624, 10, -3 },
              { 74124, 10, -4 },
              { 56116, 10, -4 },
              { 79195, 10, -4 },
              { 79195, 10, -4 },
              { 37835, 10, -4 },
              { 45818, 10, -4 },
              { 27681, 10, -4 },
              { 197, 10, -2 },
              { 65488, 10, -4 },
              { 59288, 10, -4 },
              { 53088, 10, -4 },
              { 73783, 10, -4 },
              { 1946, 10, -3 },
              { 27443, 10, -4 },
              { 39145, 10, -4 },
              { 32993, 10, -4 },
              { 26745, 10, -4 },
              { 12075, 10, -4 },
              { 8004, 10, -4 },
              { 14025, 10, -4 },
              { 45259, 10, -4 },
              { 81848, 10, -4 },
              { 8778, 10, -3 },
              { 59578, 10, -4 },
              { 69793, 10, -4 },
              { 61038, 10, -4 },
              { 60564, 10, -4 },
              { 0, 10, 0 },
              { 84543, 10, -4 },
              { 78611, 10, -4 },
              { 103707, 10, -4 },
              { 66219, 10, -4 },
              { 34662, 10, -4 },
              { 20172, 10, -4 },
              { 7817, 10, -3 },
              { 64141, 10, -4 },
              { 922, 10, -2 },
              { 7817, 10, -3 },
              { 922, 10, -2 },
              { 29372, 10, -4 },
              { 11507, 10, -4 }
            },
            y {
              { 51514, 10, -4 },
              { 62, 10, -2 },
              { 5991, 10, -4 },
              { 72202, 10, -4 },
              { 55253, 10, -4 },
              { 114989, 10, -4 },
              { 145335, 10, -4 },
              { 144989, 10, -4 },
              { 114747, 10, -4 },
              { 36514, 10, -4 },
              { 26514, 10, -4 },
              { 21514, 10, -4 },
              { 26514, 10, -4 },
              { 21446, 10, -4 },
              { 39562, 10, -4 },
              { 41514, 10, -4 },
              { 36514, 10, -4 },
              { 1103, 10, -3 },
              { 23467, 10, -4 },
              { 11099, 10, -4 },
              { 31514, 10, -4 },
              { 5822, 10, -4 },
              { 27086, 10, -4 },
              { 46514, 10, -4 },
              { 49067, 10, -4 },
              { 5532, 10, -4 },
              { 31445, 10, -4 },
              { 21807, 10, -4 },
              { 10957, 10, -4 },
              { 51129, 10, -4 },
              { 5651, 10, -3 },
              { 60634, 10, -4 },
              { 62696, 10, -4 },
              { 129989, 10, -4 },
              { 119989, 10, -4 },
              { 119989, 10, -4 },
              { 134989, 10, -4 },
              { 135335, 10, -4 },
              { 114989, 10, -4 },
              { 129989, 10, -4 },
              { 114642, 10, -4 },
              { 11978, 10, -3 },
              { 130197, 10, -4 },
              { 119989, 10, -4 },
              { 104989, 10, -4 },
              { 114989, 10, -4 },
              { 99989, 10, -4 },
              { 104989, 10, -4 },
              { 18062, 10, -4 },
              { 17321, 10, -4 },
              { 30764, 10, -4 },
              { 4088, 10, -3 },
              { 44614, 10, -4 },
              { 4234, 10, -3 },
              { 35438, 10, -4 },
              { 253, 10, -3 },
              { 17798, 10, -4 },
              { 20375, 10, -4 },
              { 14271, 10, -4 },
              { 27367, 10, -4 },
              { 35662, 10, -4 },
              { 1062, 10, -4 },
              { 1093, 10, -4 },
              { 31753, 10, -4 },
              { 31907, 10, -4 },
              { 46514, 10, -4 },
              { 52714, 10, -4 },
              { 46514, 10, -4 },
              { 5496, 10, -3 },
              { 773, 10, -4 },
              { 804, 10, -4 },
              { 31398, 10, -4 },
              { 37645, 10, -4 },
              { 31493, 10, -4 },
              { 2766, 10, -3 },
              { 20793, 10, -4 },
              { 4757, 10, -4 },
              { 54614, 10, -4 },
              { 44932, 10, -4 },
              { 50255, 10, -4 },
              { 0, 10, 0 },
              { 6065, 10, -3 },
              { 61124, 10, -4 },
              { 52369, 10, -4 },
              { 9112, 10, -4 },
              { 66831, 10, -4 },
              { 61508, 10, -4 },
              { 7348, 10, -3 },
              { 133089, 10, -4 },
              { 108442, 10, -4 },
              { 133317, 10, -4 },
              { 126189, 10, -4 },
              { 101889, 10, -4 },
              { 118089, 10, -4 },
              { 93789, 10, -4 },
              { 101889, 10, -4 },
              { 148496, 10, -4 },
              { 117826, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-down,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                18,
                20,
                25,
                29,
                34,
                34,
                34,
                35,
                36,
                37,
                38,
                39,
                39,
                41,
                42,
                44,
                45,
                46,
                47
              },
              aid2 {
                35,
                36,
                24,
                49,
                50,
                51,
                27,
                52,
                1,
                56,
                2,
                31,
                3,
                35,
                37,
                38,
                41,
                40,
                40,
                43,
                44,
                45,
                42,
                43,
                46,
                47,
                48,
                48
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 102, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 9
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371F07C3C000000000000000000000000000001800000003060
C1830000000060C14000001A00000800000F14A09802320E800006008802A0D208000208002420
000888010608C80C373686351A827960A5E01508B90788ECFCCFA000000800080000C000061000
300001000008000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5,7-dihydroxy-2-phenyl-chromen-4-one;(4R)-4-[(3R,5S,7R,8R,
9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12
,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5,7-dihydroxy-2-phenyl-1-benzopyran-4-one;(4R)-4-[(3R,5S,7
R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,
11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5,7-dihydroxy-2-phenylchromen-4-one;(4<I>R</I>)-4-[(3<I>R<
/I>,5<I>S</I>,7<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>S</I>,13<I>R</I>,1
4<I>S</I>,17<I>R</I>)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,1
4,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5,7-dihydroxy-2-phenylchromen-4-one;(4R)-4-[(3R,5S,7R,8R,9
S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,
14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5,7-bis(oxidanyl)-2-phenyl-chromen-4-one;(4R)-4-[(3R,5S,7R
,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8
,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoi
c acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5,7-dihydroxy-2-phenyl-chromone;(4R)-4-[(3R,5S,7R,8R,9S,10
S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,1
5,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C24H40O5.C15H10O4/c1-13(4-7-21(28)29)16-5-6-17-22
-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;16-10-6-11(17)15-1
2(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);
1-8,16-17H/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MHYLXENXMUPCBW-TUJRSCDTSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "662.34548317"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C39H50O9"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "662.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.C1=CC
=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[
C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2
)O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 165, 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 "662.34548317"
      }
    },
    count {
      heavy-atom 48,
      atom-chiral 11,
      atom-chiral-def 11,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}