PC-Compound ::= {
  id {
    id cid 11966311
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      25,
      25,
      25,
      26,
      26,
      27,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      32,
      32,
      33,
      33,
      34,
      34,
      35,
      35,
      36,
      36,
      37,
      38,
      38,
      39,
      39,
      40,
      40,
      41,
      41,
      42,
      42,
      43,
      43
    },
    aid2 {
      22,
      24,
      20,
      29,
      24,
      27,
      21,
      36,
      25,
      31,
      26,
      34,
      28,
      37,
      31,
      35,
      23,
      66,
      36,
      41,
      30,
      71,
      32,
      72,
      33,
      73,
      37,
      74,
      38,
      77,
      39,
      78,
      40,
      79,
      42,
      80,
      43,
      81,
      21,
      23,
      44,
      22,
      45,
      29,
      46,
      24,
      47,
      48,
      26,
      28,
      49,
      33,
      50,
      30,
      32,
      51,
      34,
      52,
      53,
      54,
      31,
      55,
      56,
      35,
      57,
      37,
      58,
      59,
      60,
      42,
      61,
      38,
      62,
      63,
      39,
      64,
      40,
      65,
      41,
      67,
      43,
      68,
      69,
      70,
      75,
      76
    },
    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,
      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 2,
      top 23,
      bottom 21,
      below 44,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 21,
      above 4,
      top 20,
      bottom 22,
      below 45,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 22,
      above 1,
      top 29,
      bottom 21,
      below 46,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 23,
      above 9,
      top 20,
      bottom 24,
      below 47,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 24,
      above 1,
      top 3,
      bottom 23,
      below 48,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 25,
      above 5,
      top 26,
      bottom 28,
      below 49,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 26,
      above 6,
      top 33,
      bottom 25,
      below 50,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 27,
      above 3,
      top 32,
      bottom 30,
      below 51,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 28,
      above 7,
      top 34,
      bottom 25,
      below 52,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 30,
      above 11,
      top 31,
      bottom 27,
      below 55,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 31,
      above 5,
      top 30,
      bottom 8,
      below 56,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 32,
      above 12,
      top 35,
      bottom 27,
      below 57,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 33,
      above 13,
      top 26,
      bottom 37,
      below 58,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 35,
      above 8,
      top 32,
      bottom 42,
      below 61,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 36,
      above 4,
      top 38,
      bottom 10,
      below 62,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 37,
      above 7,
      top 14,
      bottom 33,
      below 63,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 38,
      above 15,
      top 36,
      bottom 39,
      below 64,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 39,
      above 16,
      top 40,
      bottom 38,
      below 65,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 40,
      above 17,
      top 41,
      bottom 39,
      below 67,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 41,
      above 10,
      top 40,
      bottom 43,
      below 68,
      parity clockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      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
      },
      conformers {
        {
          x {
            { 13246, 10, -4 },
            { 25403, 10, -4 },
            { -2239, 10, -4 },
            { 48069, 10, -4 },
            { -49587, 10, -4 },
            { -75867, 10, -4 },
            { -70131, 10, -4 },
            { -36023, 10, -4 },
            { 21655, 10, -4 },
            { 64193, 10, -4 },
            { -26599, 10, -4 },
            { -1292, 10, -3 },
            { -81486, 10, -4 },
            { -90386, 10, -4 },
            { 56411, 10, -4 },
            { 83995, 10, -4 },
            { 90975, 10, -4 },
            { -3224, 10, -3 },
            { 70722, 10, -4 },
            { 29794, 10, -4 },
            { 35658, 10, -4 },
            { 24876, 10, -4 },
            { 17442, 10, -4 },
            { 7109, 10, -4 },
            { -59803, 10, -4 },
            { -73547, 10, -4 },
            { -12255, 10, -4 },
            { -61515, 10, -4 },
            { 22691, 10, -4 },
            { -25932, 10, -4 },
            { -37126, 10, -4 },
            { -11909, 10, -4 },
            { -84058, 10, -4 },
            { -68009, 10, -4 },
            { -23681, 10, -4 },
            { 56159, 10, -4 },
            { -83553, 10, -4 },
            { 64881, 10, -4 },
            { 74924, 10, -4 },
            { 82589, 10, -4 },
            { 72708, 10, -4 },
            { -24376, 10, -4 },
            { 79739, 10, -4 },
            { 3716, 10, -3 },
            { 36696, 10, -4 },
            { 27691, 10, -4 },
            { 12671, 10, -4 },
            { 1567, 10, -4 },
            { -5813, 10, -3 },
            { -73926, 10, -4 },
            { -10621, 10, -4 },
            { -52172, 10, -4 },
            { 12558, 10, -4 },
            { 29875, 10, -4 },
            { -27326, 10, -4 },
            { -36525, 10, -4 },
            { -2313, 10, -4 },
            { -94167, 10, -4 },
            { -74499, 10, -4 },
            { -60529, 10, -4 },
            { -22887, 10, -4 },
            { 49738, 10, -4 },
            { -8894, 10, -3 },
            { 70047, 10, -4 },
            { 69656, 10, -4 },
            { 28031, 10, -4 },
            { 89122, 10, -4 },
            { 66377, 10, -4 },
            { -14423, 10, -4 },
            { -29, 10, -1 },
            { -25412, 10, -4 },
            { -1088, 10, -3 },
            { -82043, 10, -4 },
            { -93783, 10, -4 },
            { 82877, 10, -4 },
            { 8841, 10, -3 },
            { 51671, 10, -4 },
            { 90312, 10, -4 },
            { 96994, 10, -4 },
            { -32506, 10, -4 },
            { 75423, 10, -4 }
          },
          y {
            { 3454, 10, -4 },
            { 29999, 10, -4 },
            { -1201, 10, -4 },
            { 14104, 10, -4 },
            { -228, 10, -3 },
            { 8166, 10, -4 },
            { 16766, 10, -4 },
            { -1916, 10, -3 },
            { -198, 10, -4 },
            { -2023, 10, -4 },
            { 14009, 10, -4 },
            { -26855, 10, -4 },
            { -12203, 10, -4 },
            { 11326, 10, -4 },
            { 13723, 10, -4 },
            { 5706, 10, -4 },
            { 2622, 10, -4 },
            { -39698, 10, -4 },
            { -27054, 10, -4 },
            { 18319, 10, -4 },
            { 9116, 10, -4 },
            { 10757, 10, -4 },
            { 11626, 10, -4 },
            { 8256, 10, -4 },
            { 13, 10, -3 },
            { -2709, 10, -4 },
            { -4342, 10, -4 },
            { 14947, 10, -4 },
            { 25861, 10, -4 },
            { -232, 10, -4 },
            { -5132, 10, -4 },
            { -19273, 10, -4 },
            { -1819, 10, -4 },
            { 19459, 10, -4 },
            { -22847, 10, -4 },
            { 3637, 10, -4 },
            { 11989, 10, -4 },
            { 9636, 10, -4 },
            { -666, 10, -4 },
            { -7126, 10, -4 },
            { -12576, 10, -4 },
            { -37777, 10, -4 },
            { -18437, 10, -4 },
            { 21278, 10, -4 },
            { -1132, 10, -4 },
            { 7215, 10, -4 },
            { 18118, 10, -4 },
            { 17405, 10, -4 },
            { -5705, 10, -4 },
            { -12226, 10, -4 },
            { 1234, 10, -4 },
            { 20301, 10, -4 },
            { 28902, 10, -4 },
            { 31043, 10, -4 },
            { -4006, 10, -4 },
            { 241, 10, -4 },
            { -21826, 10, -4 },
            { -3404, 10, -4 },
            { 28193, 10, -4 },
            { 21464, 10, -4 },
            { -17316, 10, -4 },
            { -4175, 10, -4 },
            { 19257, 10, -4 },
            { 18632, 10, -4 },
            { -8379, 10, -4 },
            { 2465, 10, -4 },
            { -15037, 10, -4 },
            { -203, 10, -2 },
            { -41839, 10, -4 },
            { -43358, 10, -4 },
            { 17576, 10, -4 },
            { -36117, 10, -4 },
            { -20673, 10, -4 },
            { 20237, 10, -4 },
            { -10646, 10, -4 },
            { -2442, 10, -3 },
            { 5885, 10, -4 },
            { -1031, 10, -4 },
            { -2054, 10, -4 },
            { -49261, 10, -4 },
            { -30703, 10, -4 }
          },
          z {
            { -1123, 10, -4 },
            { 8393, 10, -4 },
            { 16034, 10, -4 },
            { 344, 10, -4 },
            { 8974, 10, -4 },
            { 14579, 10, -4 },
            { -14338, 10, -4 },
            { 26, 10, -3 },
            { 28622, 10, -4 },
            { 533, 10, -3 },
            { 12598, 10, -4 },
            { 1519, 10, -3 },
            { -15231, 10, -4 },
            { -25109, 10, -4 },
            { -26806, 10, -4 },
            { -30179, 10, -4 },
            { -3445, 10, -4 },
            { -20636, 10, -4 },
            { 19594, 10, -4 },
            { 15701, 10, -4 },
            { 508, 10, -3 },
            { -5374, 10, -4 },
            { 2185, 10, -3 },
            { 10924, 10, -4 },
            { -574, 10, -4 },
            { 5334, 10, -4 },
            { 6398, 10, -4 },
            { -2975, 10, -4 },
            { -5209, 10, -4 },
            { 1184, 10, -3 },
            { 2627, 10, -4 },
            { 3119, 10, -4 },
            { -5799, 10, -4 },
            { 1008, 10, -3 },
            { -6021, 10, -4 },
            { -5016, 10, -4 },
            { -12627, 10, -4 },
            { -16067, 10, -4 },
            { -21225, 10, -4 },
            { -9678, 10, -4 },
            { 694, 10, -4 },
            { -9013, 10, -4 },
            { 12882, 10, -4 },
            { 23234, 10, -4 },
            { 8846, 10, -4 },
            { -15328, 10, -4 },
            { 29281, 10, -4 },
            { 8466, 10, -4 },
            { -9708, 10, -4 },
            { 10721, 10, -4 },
            { -294, 10, -3 },
            { -4872, 10, -4 },
            { -7971, 10, -4 },
            { -11644, 10, -4 },
            { 22037, 10, -4 },
            { -6948, 10, -4 },
            { -152, 10, -3 },
            { -1874, 10, -4 },
            { 9014, 10, -4 },
            { 1782, 10, -3 },
            { -15476, 10, -4 },
            { -9334, 10, -4 },
            { -6433, 10, -4 },
            { -12525, 10, -4 },
            { -26983, 10, -4 },
            { 35466, 10, -4 },
            { -13532, 10, -4 },
            { -3875, 10, -4 },
            { -1107, 10, -3 },
            { -807, 10, -4 },
            { 363, 10, -3 },
            { 13063, 10, -4 },
            { -10484, 10, -4 },
            { -26999, 10, -4 },
            { 19905, 10, -4 },
            { 9915, 10, -4 },
            { -30071, 10, -4 },
            { -33226, 10, -4 },
            { 2588, 10, -4 },
            { -22375, 10, -4 },
            { 27286, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "00B6976700000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1543956, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 167771, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "10 15 10809341165518138768",
                "10290309 65 12613294487078135969",
                "10369192 42 15647051581833597219",
                "10670039 82 18341613686212318961",
                "10674148 151 18040997367339206776",
                "11115154 58 17967535684089280364",
                "11181472 205 16878496818214553409",
                "11991303 11 18338794633014471631",
                "12098696 120 15574714711879052884",
                "12120059 9 17346599669441595630",
                "12202916 173 16988849366907120006",
                "12373685 5 16558171826607550328",
                "13150687 139 18272085007551336679",
                "13383665 225 11170189779385250602",
                "13811026 1 16272210795036718286",
                "14117953 113 18413387635887510965",
                "14150022 121 12901535828988379175",
                "15183329 4 18341060657295156488",
                "15230672 131 18342174475222157531",
                "15274700 259 18263634083638497165",
                "15320295 40 15769776835999822200",
                "15392192 104 15140681380671710833",
                "15684389 69 9223224170064029338",
                "16628084 112 17896032144905594026",
                "18608769 82 11530484458054881885",
                "19309040 13 16084500091622163278",
                "2026 5 16558761065681205900",
                "21781055 127 17987809501456915441",
                "22149856 69 11170181039142042524",
                "23559900 14 17845653784345384720",
                "23576562 1 18116994601828929517",
                "249057 3 18341614836360817712",
                "2747138 104 10737283524266848761",
                "3383291 50 16988846085594764919",
                "3552219 110 11891332002754932895",
                "4149490 64 14117219729277203151",
                "4173938 188 14117511026928756822",
                "42767 39 16200436853360487429",
                "4874694 18 18131627924931305098",
                "5028188 123 15285652009493307090",
                "5109719 28 12468643858899731078",
                "5223283 242 15864069846277958262",
                "6126387 218 14117524208104078211",
                "6201320 82 17970902269052151701",
                "6691757 9 17775295971186880739",
                "9689198 14 16008752407026336816"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 7734, 10, -1 },
                { 3107, 10, -2 },
                { 301, 10, -2 },
                { 228, 10, -2 },
                { 24, 10, -2 },
                { 25, 10, -1 },
                { -57, 10, -2 },
                { -133, 10, -2 },
                { -1511, 10, -2 },
                { 131, 10, -2 },
                { -25, 10, -2 },
                { -232, 10, -2 },
                { -16, 10, -2 },
                { -182, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 1654331, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 4178, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            9,
            47,
            59,
            33,
            43,
            57,
            52,
            50,
            24,
            54,
            41,
            45,
            46,
            51,
            20,
            64,
            28,
            11,
            22,
            58,
            13,
            23,
            49,
            44,
            38,
            55,
            60,
            15,
            10,
            40,
            25,
            27,
            61,
            39,
            53,
            63,
            21,
            16,
            31,
            62,
            29,
            32,
            30,
            19,
            18,
            42,
            35,
            8,
            34,
            6,
            14,
            7,
            56,
            26,
            65,
            37,
            48,
            4,
            17,
            3,
            12,
            5,
            36,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "53",
        "1 -0.56",
        "10 -0.56",
        "11 -0.68",
        "12 -0.68",
        "13 -0.68",
        "14 -0.68",
        "15 -0.68",
        "16 -0.68",
        "17 -0.68",
        "18 -0.68",
        "19 -0.68",
        "2 -0.56",
        "20 0.28",
        "21 0.28",
        "22 0.28",
        "23 0.28",
        "24 0.56",
        "25 0.28",
        "26 0.28",
        "27 0.28",
        "28 0.28",
        "29 0.28",
        "3 -0.56",
        "30 0.28",
        "31 0.56",
        "32 0.28",
        "33 0.28",
        "34 0.28",
        "35 0.28",
        "36 0.56",
        "37 0.56",
        "38 0.28",
        "39 0.28",
        "4 -0.56",
        "40 0.28",
        "41 0.28",
        "42 0.28",
        "43 0.28",
        "5 -0.56",
        "6 -0.56",
        "66 0.4",
        "7 -0.56",
        "71 0.4",
        "72 0.4",
        "73 0.4",
        "74 0.4",
        "77 0.4",
        "78 0.4",
        "79 0.4",
        "8 -0.56",
        "80 0.4",
        "81 0.4",
        "9 -0.68"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 128, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "33",
        "1 1 acceptor",
        "1 10 acceptor",
        "1 11 acceptor",
        "1 11 donor",
        "1 12 acceptor",
        "1 12 donor",
        "1 13 acceptor",
        "1 13 donor",
        "1 14 acceptor",
        "1 14 donor",
        "1 15 acceptor",
        "1 15 donor",
        "1 16 acceptor",
        "1 16 donor",
        "1 17 acceptor",
        "1 17 donor",
        "1 18 acceptor",
        "1 18 donor",
        "1 19 acceptor",
        "1 19 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 acceptor",
        "1 9 acceptor",
        "1 9 donor",
        "6 10 36 38 39 40 41 rings",
        "6 8 27 30 31 32 35 rings",
        "8 1 2 20 21 22 23 24 29 rings",
        "8 6 7 25 26 28 33 34 37 rings"
      }
    }
  },
  count {
    heavy-atom 43,
    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
  }
}