PC-Compound ::= {
  id {
    id cid 5281243
  },
  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,
      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,
      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,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      29,
      30,
      30,
      31,
      31,
      32,
      32,
      33,
      33,
      34,
      34,
      35,
      35,
      36,
      36,
      37,
      37,
      37,
      38,
      38,
      39,
      39,
      40,
      40,
      40,
      41,
      41,
      42
    },
    aid2 {
      6,
      69,
      13,
      75,
      4,
      5,
      9,
      10,
      7,
      15,
      43,
      6,
      44,
      45,
      12,
      46,
      12,
      20,
      11,
      14,
      18,
      19,
      47,
      48,
      49,
      50,
      51,
      52,
      13,
      53,
      54,
      55,
      16,
      56,
      17,
      22,
      21,
      57,
      17,
      58,
      59,
      23,
      60,
      61,
      62,
      63,
      64,
      65,
      66,
      67,
      68,
      24,
      71,
      25,
      70,
      72,
      73,
      74,
      26,
      28,
      27,
      76,
      77,
      78,
      79,
      29,
      30,
      31,
      80,
      81,
      82,
      83,
      32,
      84,
      33,
      85,
      35,
      86,
      34,
      87,
      37,
      38,
      36,
      88,
      39,
      40,
      89,
      90,
      91,
      41,
      92,
      42,
      93,
      94,
      95,
      96,
      42,
      97,
      98
    },
    order {
      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,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 4,
      above 3,
      top 15,
      bottom 7,
      below 43,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 1,
      top 12,
      bottom 5,
      below 46,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 2,
      top 11,
      bottom 16,
      below 56,
      parity clockwise,
      type tetrahedral
    },
    planar {
      left 15,
      ltop 4,
      lbottom 57,
      right 21,
      rtop 71,
      rbottom 24,
      parity opposite,
      type planar
    },
    planar {
      left 22,
      ltop 14,
      lbottom 70,
      right 25,
      rtop 76,
      rbottom 27,
      parity opposite,
      type planar
    },
    planar {
      left 24,
      ltop 21,
      lbottom 26,
      right 28,
      rtop 80,
      rbottom 31,
      parity opposite,
      type planar
    },
    planar {
      left 27,
      ltop 25,
      lbottom 29,
      right 30,
      rtop 84,
      rbottom 32,
      parity opposite,
      type planar
    },
    planar {
      left 31,
      ltop 28,
      lbottom 85,
      right 33,
      rtop 87,
      rbottom 34,
      parity opposite,
      type planar
    },
    planar {
      left 32,
      ltop 30,
      lbottom 86,
      right 35,
      rtop 88,
      rbottom 36,
      parity opposite,
      type planar
    },
    planar {
      left 34,
      ltop 33,
      lbottom 37,
      right 38,
      rtop 92,
      rbottom 41,
      parity opposite,
      type planar
    },
    planar {
      left 36,
      ltop 35,
      lbottom 40,
      right 39,
      rtop 93,
      rbottom 42,
      parity opposite,
      type planar
    },
    planar {
      left 41,
      ltop 38,
      lbottom 97,
      right 42,
      rtop 98,
      rbottom 39,
      parity opposite,
      type planar
    }
  },
  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,
        82,
        83,
        84,
        85,
        86,
        87,
        88,
        89,
        90,
        91,
        92,
        93,
        94,
        95,
        96,
        97,
        98
      },
      conformers {
        {
          x {
            { 142202, 10, -4 },
            { -150226, 10, -4 },
            { 119752, 10, -4 },
            { 111158, 10, -4 },
            { 121845, 10, -4 },
            { 127962, 10, -4 },
            { 116367, 10, -4 },
            { -114205, 10, -4 },
            { 112955, 10, -4 },
            { 133384, 10, -4 },
            { -128431, 10, -4 },
            { 123903, 10, -4 },
            { -137374, 10, -4 },
            { -108597, 10, -4 },
            { 96529, 10, -4 },
            { -131339, 10, -4 },
            { -116418, 10, -4 },
            { -1055, 10, -2 },
            { -114806, 10, -4 },
            { 11282, 10, -3 },
            { 86834, 10, -4 },
            { -94437, 10, -4 },
            { -111694, 10, -4 },
            { 7243, 10, -3 },
            { -89418, 10, -4 },
            { 67867, 10, -4 },
            { -75287, 10, -4 },
            { 64186, 10, -4 },
            { -72551, 10, -4 },
            { -65141, 10, -4 },
            { 49757, 10, -4 },
            { -50925, 10, -4 },
            { 42442, 10, -4 },
            { 27955, 10, -4 },
            { -40829, 10, -4 },
            { -26478, 10, -4 },
            { 23036, 10, -4 },
            { 19267, 10, -4 },
            { -17557, 10, -4 },
            { -23128, 10, -4 },
            { 4823, 10, -4 },
            { -3133, 10, -4 },
            { 112226, 10, -4 },
            { 128159, 10, -4 },
            { 112148, 10, -4 },
            { 125121, 10, -4 },
            { 103653, 10, -4 },
            { 110616, 10, -4 },
            { 119504, 10, -4 },
            { 138809, 10, -4 },
            { 139869, 10, -4 },
            { 132001, 10, -4 },
            { -127867, 10, -4 },
            { -133161, 10, -4 },
            { 127437, 10, -4 },
            { -138782, 10, -4 },
            { 94008, 10, -4 },
            { -136599, 10, -4 },
            { -1334, 10, -2 },
            { -95826, 10, -4 },
            { -103635, 10, -4 },
            { -110471, 10, -4 },
            { -120583, 10, -4 },
            { -104785, 10, -4 },
            { -119422, 10, -4 },
            { 101974, 10, -4 },
            { 116445, 10, -4 },
            { 117265, 10, -4 },
            { 145758, 10, -4 },
            { -87703, 10, -4 },
            { 89852, 10, -4 },
            { -113394, 10, -4 },
            { -101223, 10, -4 },
            { -117339, 10, -4 },
            { -153935, 10, -4 },
            { -95961, 10, -4 },
            { 57049, 10, -4 },
            { 72265, 10, -4 },
            { 70861, 10, -4 },
            { 68581, 10, -4 },
            { -63644, 10, -4 },
            { -71386, 10, -4 },
            { -80785, 10, -4 },
            { -67613, 10, -4 },
            { 44723, 10, -4 },
            { -48412, 10, -4 },
            { 47351, 10, -4 },
            { -43535, 10, -4 },
            { 19801, 10, -4 },
            { 14794, 10, -4 },
            { 30912, 10, -4 },
            { 23264, 10, -4 },
            { -21377, 10, -4 },
            { -26778, 10, -4 },
            { -12383, 10, -4 },
            { -2742, 10, -3 },
            { 295, 10, -4 },
            { 1337, 10, -4 }
          },
          y {
            { -21983, 10, -4 },
            { 6331, 10, -4 },
            { 1614, 10, -4 },
            { 269, 10, -4 },
            { -12411, 10, -4 },
            { -22639, 10, -4 },
            { -10671, 10, -4 },
            { -2, 10, -2 },
            { 10766, 10, -4 },
            { 8139, 10, -4 },
            { 599, 10, -3 },
            { -20845, 10, -4 },
            { 221, 10, -4 },
            { -1143, 10, -4 },
            { -2077, 10, -4 },
            { 3016, 10, -4 },
            { 594, 10, -4 },
            { 884, 10, -3 },
            { -14322, 10, -4 },
            { -9491, 10, -4 },
            { 6429, 10, -4 },
            { -4271, 10, -4 },
            { 369, 10, -4 },
            { 49, 10, -2 },
            { -12753, 10, -4 },
            { -7536, 10, -4 },
            { -1591, 10, -3 },
            { 14592, 10, -4 },
            { -30501, 10, -4 },
            { -7097, 10, -4 },
            { 15169, 10, -4 },
            { -9543, 10, -4 },
            { 25323, 10, -4 },
            { 26308, 10, -4 },
            { -728, 10, -4 },
            { -3129, 10, -4 },
            { 40287, 10, -4 },
            { 16084, 10, -4 },
            { 6894, 10, -4 },
            { -17609, 10, -4 },
            { 16717, 10, -4 },
            { 6005, 10, -4 },
            { 9805, 10, -4 },
            { -11562, 10, -4 },
            { -1627, 10, -3 },
            { -32684, 10, -4 },
            { 6438, 10, -4 },
            { 20576, 10, -4 },
            { 12393, 10, -4 },
            { 2843, 10, -4 },
            { 8471, 10, -4 },
            { 18451, 10, -4 },
            { 16893, 10, -4 },
            { 4604, 10, -4 },
            { -28395, 10, -4 },
            { -10556, 10, -4 },
            { -11254, 10, -4 },
            { -3229, 10, -4 },
            { 13402, 10, -4 },
            { 428, 10, -3 },
            { 18573, 10, -4 },
            { 10687, 10, -4 },
            { -2128, 10, -3 },
            { -18602, 10, -4 },
            { -14049, 10, -4 },
            { -9957, 10, -4 },
            { 24, 10, -4 },
            { -17512, 10, -4 },
            { -29126, 10, -4 },
            { 93, 10, -3 },
            { 1548, 10, -3 },
            { -9475, 10, -4 },
            { 3257, 10, -4 },
            { 7691, 10, -4 },
            { 446, 10, -3 },
            { -18473, 10, -4 },
            { -8177, 10, -4 },
            { -7969, 10, -4 },
            { -16504, 10, -4 },
            { 23145, 10, -4 },
            { -34103, 10, -4 },
            { -32353, 10, -4 },
            { -36797, 10, -4 },
            { 3351, 10, -4 },
            { 707, 10, -3 },
            { -19869, 10, -4 },
            { 33626, 10, -4 },
            { 9624, 10, -4 },
            { 4505, 10, -3 },
            { 40515, 10, -4 },
            { 46549, 10, -4 },
            { 6173, 10, -4 },
            { 16922, 10, -4 },
            { -23934, 10, -4 },
            { -19479, 10, -4 },
            { -211, 10, -2 },
            { 26392, 10, -4 },
            { -3666, 10, -4 }
          },
          z {
            { -9574, 10, -4 },
            { -7855, 10, -4 },
            { -12392, 10, -4 },
            { 663, 10, -4 },
            { -18671, 10, -4 },
            { -8989, 10, -4 },
            { 988, 10, -3 },
            { -17914, 10, -4 },
            { -22823, 10, -4 },
            { -9013, 10, -4 },
            { -18093, 10, -4 },
            { 5333, 10, -4 },
            { -7235, 10, -4 },
            { -3529, 10, -4 },
            { -2068, 10, -4 },
            { 6462, 10, -4 },
            { 7423, 10, -4 },
            { -2698, 10, -3 },
            { -24172, 10, -4 },
            { 24445, 10, -4 },
            { 1671, 10, -4 },
            { -2504, 10, -4 },
            { 21777, 10, -4 },
            { -591, 10, -4 },
            { 659, 10, -3 },
            { -7814, 10, -4 },
            { 8024, 10, -4 },
            { 3943, 10, -4 },
            { 10554, 10, -4 },
            { 7014, 10, -4 },
            { 2777, 10, -4 },
            { 8322, 10, -4 },
            { 7664, 10, -4 },
            { 6533, 10, -4 },
            { 7308, 10, -4 },
            { 8616, 10, -4 },
            { 3858, 10, -4 },
            { 7882, 10, -4 },
            { 7309, 10, -4 },
            { 11041, 10, -4 },
            { 682, 10, -3 },
            { 8308, 10, -4 },
            { 6047, 10, -4 },
            { -27611, 10, -4 },
            { -22081, 10, -4 },
            { -1233, 10, -3 },
            { -26657, 10, -4 },
            { -18537, 10, -4 },
            { -31464, 10, -4 },
            { -1132, 10, -4 },
            { -17841, 10, -4 },
            { -5554, 10, -4 },
            { -16748, 10, -4 },
            { -27908, 10, -4 },
            { 12319, 10, -4 },
            { -8611, 10, -4 },
            { -7319, 10, -4 },
            { 13806, 10, -4 },
            { 9389, 10, -4 },
            { -29345, 10, -4 },
            { -22295, 10, -4 },
            { -36581, 10, -4 },
            { -17992, 10, -4 },
            { -25379, 10, -4 },
            { -3411, 10, -3 },
            { 25837, 10, -4 },
            { 28468, 10, -4 },
            { 30432, 10, -4 },
            { -4012, 10, -4 },
            { -9238, 10, -4 },
            { 693, 10, -3 },
            { 26247, 10, -4 },
            { 22981, 10, -4 },
            { 27679, 10, -4 },
            { -16648, 10, -4 },
            { 13121, 10, -4 },
            { -9128, 10, -4 },
            { -17843, 10, -4 },
            { -2272, 10, -4 },
            { 9091, 10, -4 },
            { 5314, 10, -4 },
            { 21285, 10, -4 },
            { 6966, 10, -4 },
            { 5119, 10, -4 },
            { -2386, 10, -4 },
            { 10548, 10, -4 },
            { 12706, 10, -4 },
            { 5199, 10, -4 },
            { 13174, 10, -4 },
            { -3341, 10, -4 },
            { -509, 10, -4 },
            { 10014, 10, -4 },
            { 5373, 10, -4 },
            { 2866, 10, -4 },
            { 11717, 10, -4 },
            { 20503, 10, -4 },
            { 4868, 10, -4 },
            { 10344, 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 "005095DB00000004"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1096982, 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 { 60899, 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 {
                "11409948 8 10592044665393230609",
                "11478447 183 17675926504446744900",
                "11828042 206 17749954474793333476",
                "12013929 2 18261110794520651929",
                "12559415 86 17603301532154488717",
                "12559415 90 16774081778667453497",
                "14251920 17 8718828678182898913",
                "15343295 29 18343585128457929649",
                "16728433 110 18342740763425523296",
                "16992610 120 16081087095448452657",
                "20737093 207 16845566540385100639",
                "21102433 48 17060621100880763070",
                "3092352 35 17989204881393621903",
                "3991529 128 11097854095126152192",
                "57303763 176 18201725021092110297"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 8526, 10, -1 },
                { 8828, 10, -2 },
                { 258, 10, -2 },
                { 197, 10, -2 },
                { 603, 10, -2 },
                { 89, 10, -2 },
                { 88, 10, -2 },
                { -2994, 10, -2 },
                { 3584, 10, -2 },
                { -487, 10, -2 },
                { -54, 10, -2 },
                { 212, 10, -2 },
                { -22, 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 { 1729043, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 4956, 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 {
            4,
            89,
            95,
            1,
            101,
            8,
            109,
            60,
            44,
            21,
            70,
            48,
            77,
            88,
            22,
            154,
            80,
            86,
            36,
            49,
            72,
            12,
            121,
            132,
            5,
            7,
            115,
            50,
            25,
            61,
            16,
            30,
            108,
            79,
            122,
            52,
            9,
            66,
            142,
            45,
            67,
            139,
            133,
            156,
            131,
            97,
            83,
            92,
            43,
            73,
            129,
            29,
            2,
            90,
            138,
            155,
            145,
            117,
            114,
            91,
            19,
            149,
            11,
            62,
            24,
            81,
            65,
            134,
            58,
            137,
            144,
            100,
            33,
            3,
            42,
            71,
            118,
            94,
            119,
            128,
            76,
            124,
            87,
            63,
            54,
            130,
            41,
            136,
            107,
            38,
            120,
            47,
            34,
            112,
            20,
            113,
            148,
            27,
            75,
            37,
            78,
            141,
            143,
            55,
            104,
            99,
            17,
            51,
            126,
            18,
            105,
            10,
            96,
            146,
            26,
            13,
            147,
            59,
            93,
            68,
            110,
            64,
            125,
            111,
            151,
            31,
            85,
            23,
            123,
            74,
            28,
            46,
            14,
            106,
            116,
            39,
            102,
            82,
            103,
            150,
            153,
            6,
            84,
            135,
            15,
            98,
            140,
            32,
            40,
            152,
            56,
            69,
            127,
            35,
            57,
            53
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "52",
        "1 -0.68",
        "12 -0.29",
        "13 0.28",
        "14 -0.14",
        "15 -0.29",
        "16 0.14",
        "17 -0.28",
        "2 -0.68",
        "20 0.14",
        "21 -0.15",
        "22 -0.15",
        "23 0.14",
        "24 -0.14",
        "25 -0.15",
        "26 0.14",
        "27 -0.14",
        "28 -0.15",
        "29 0.14",
        "30 -0.15",
        "31 -0.15",
        "32 -0.15",
        "33 -0.15",
        "34 -0.14",
        "35 -0.15",
        "36 -0.14",
        "37 0.14",
        "38 -0.15",
        "39 -0.15",
        "4 0.28",
        "40 0.14",
        "41 -0.15",
        "42 -0.15",
        "55 0.15",
        "57 0.15",
        "6 0.42",
        "69 0.4",
        "7 -0.28",
        "70 0.15",
        "71 0.15",
        "75 0.4",
        "76 0.15",
        "8 0.14",
        "80 0.15",
        "84 0.15",
        "85 0.15",
        "86 0.15",
        "87 0.15",
        "88 0.15",
        "92 0.15",
        "93 0.15",
        "97 0.15",
        "98 0.15"
      }
    },
    {
      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 { 116, 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 {
        "12",
        "1 1 acceptor",
        "1 1 donor",
        "1 2 acceptor",
        "1 2 donor",
        "1 26 hydrophobe",
        "1 29 hydrophobe",
        "1 37 hydrophobe",
        "1 40 hydrophobe",
        "3 3 9 10 hydrophobe",
        "3 8 18 19 hydrophobe",
        "6 3 4 5 6 7 12 rings",
        "6 8 11 13 14 16 17 rings"
      }
    }
  },
  count {
    heavy-atom 42,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 9,
    bond-chiral-def 9,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}