PC-Compounds ::= {
  {
    id {
      id cid 441184
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    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,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        39,
        40,
        40,
        41,
        42,
        43,
        43,
        44,
        44
      },
      aid2 {
        22,
        25,
        24,
        25,
        27,
        30,
        30,
        32,
        21,
        70,
        23,
        72,
        26,
        73,
        36,
        42,
        29,
        74,
        31,
        77,
        33,
        80,
        34,
        81,
        38,
        82,
        39,
        83,
        40,
        84,
        42,
        85,
        43,
        86,
        44,
        87,
        20,
        28,
        55,
        21,
        24,
        45,
        23,
        46,
        26,
        27,
        47,
        25,
        48,
        35,
        49,
        50,
        29,
        51,
        39,
        52,
        31,
        37,
        53,
        30,
        54,
        56,
        33,
        57,
        34,
        36,
        58,
        38,
        59,
        40,
        60,
        62,
        63,
        64,
        43,
        61,
        41,
        65,
        41,
        66,
        67,
        68,
        42,
        69,
        44,
        71,
        75,
        76,
        78,
        79
      },
      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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 20,
        above 19,
        top 21,
        bottom 24,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 5,
        top 20,
        bottom 23,
        below 46,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 1,
        top 26,
        bottom 27,
        below 47,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 6,
        top 25,
        bottom 21,
        below 48,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 2,
        top 20,
        bottom 35,
        below 49,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 1,
        top 2,
        bottom 23,
        below 50,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 7,
        top 22,
        bottom 29,
        below 51,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 3,
        top 22,
        bottom 39,
        below 52,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 19,
        top 37,
        bottom 31,
        below 53,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 9,
        top 30,
        bottom 26,
        below 54,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 30,
        above 3,
        top 29,
        bottom 4,
        below 56,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 31,
        above 10,
        top 28,
        bottom 33,
        below 57,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 32,
        above 4,
        top 34,
        bottom 36,
        below 58,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 33,
        above 11,
        top 38,
        bottom 31,
        below 59,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 34,
        above 12,
        top 32,
        bottom 40,
        below 60,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 36,
        above 8,
        top 32,
        bottom 43,
        below 61,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 38,
        above 13,
        top 41,
        bottom 33,
        below 66,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 40,
        above 15,
        top 42,
        bottom 34,
        below 69,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 42,
        above 8,
        top 16,
        bottom 40,
        below 71,
        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,
          82,
          83,
          84,
          85,
          86,
          87
        },
        conformers {
          {
            x {
              { 2652, 10, -4 },
              { -13934, 10, -4 },
              { 29981, 10, -4 },
              { 46829, 10, -4 },
              { -34533, 10, -4 },
              { -20402, 10, -4 },
              { 17705, 10, -4 },
              { 69194, 10, -4 },
              { 45933, 10, -4 },
              { -51346, 10, -4 },
              { -76476, 10, -4 },
              { 69404, 10, -4 },
              { -93827, 10, -4 },
              { 15226, 10, -4 },
              { 94349, 10, -4 },
              { 92208, 10, -4 },
              { 47528, 10, -4 },
              { -87829, 10, -4 },
              { -41615, 10, -4 },
              { -3795, 10, -3 },
              { -34206, 10, -4 },
              { 12774, 10, -4 },
              { -20251, 10, -4 },
              { -26417, 10, -4 },
              { -9954, 10, -4 },
              { 23388, 10, -4 },
              { 18873, 10, -4 },
              { -55236, 10, -4 },
              { 35588, 10, -4 },
              { 40566, 10, -4 },
              { -56755, 10, -4 },
              { 57156, 10, -4 },
              { -71474, 10, -4 },
              { 70333, 10, -4 },
              { -25085, 10, -4 },
              { 58327, 10, -4 },
              { -65691, 10, -4 },
              { -80015, 10, -4 },
              { 8821, 10, -4 },
              { 82134, 10, -4 },
              { -76875, 10, -4 },
              { 81787, 10, -4 },
              { 45684, 10, -4 },
              { -86567, 10, -4 },
              { -46343, 10, -4 },
              { -41412, 10, -4 },
              { 878, 10, -3 },
              { -17086, 10, -4 },
              { -28488, 10, -4 },
              { -8843, 10, -4 },
              { 26223, 10, -4 },
              { 22293, 10, -4 },
              { -57299, 10, -4 },
              { 32833, 10, -4 },
              { -3496, 10, -3 },
              { 47583, 10, -4 },
              { -51021, 10, -4 },
              { 54706, 10, -4 },
              { -72578, 10, -4 },
              { 71825, 10, -4 },
              { 60104, 10, -4 },
              { -16716, 10, -4 },
              { -23047, 10, -4 },
              { -34211, 10, -4 },
              { -64082, 10, -4 },
              { -78189, 10, -4 },
              { 255, 10, -4 },
              { 5391, 10, -4 },
              { 82243, 10, -4 },
              { -43551, 10, -4 },
              { 83772, 10, -4 },
              { -26811, 10, -4 },
              { 15146, 10, -4 },
              { 536, 10, -2 },
              { 43756, 10, -4 },
              { 36995, 10, -4 },
              { -52436, 10, -4 },
              { -83245, 10, -4 },
              { -96404, 10, -4 },
              { -71017, 10, -4 },
              { 69081, 10, -4 },
              { -95461, 10, -4 },
              { 8669, 10, -4 },
              { 94448, 10, -4 },
              { 94484, 10, -4 },
              { 3938, 10, -3 },
              { -94259, 10, -4 }
            },
            y {
              { -11437, 10, -4 },
              { -11093, 10, -4 },
              { -36, 10, -2 },
              { -3175, 10, -4 },
              { -32637, 10, -4 },
              { 436, 10, -4 },
              { -3589, 10, -3 },
              { 25799, 10, -4 },
              { -31175, 10, -4 },
              { 26282, 10, -4 },
              { 9927, 10, -4 },
              { -1281, 10, -3 },
              { 18465, 10, -4 },
              { 19058, 10, -4 },
              { -31, 10, -3 },
              { 27878, 10, -4 },
              { 37761, 10, -4 },
              { 14372, 10, -4 },
              { 29, 10, -3 },
              { -13937, 10, -4 },
              { -18392, 10, -4 },
              { -14133, 10, -4 },
              { -13649, 10, -4 },
              { -15918, 10, -4 },
              { -16744, 10, -4 },
              { -22966, 10, -4 },
              { -1017, 10, -4 },
              { 2054, 10, -4 },
              { -24382, 10, -4 },
              { -10788, 10, -4 },
              { 16091, 10, -4 },
              { 5137, 10, -4 },
              { 19211, 10, -4 },
              { -2614, 10, -4 },
              { -30324, 10, -4 },
              { 17756, 10, -4 },
              { -872, 10, -4 },
              { 18418, 10, -4 },
              { 7239, 10, -4 },
              { 6564, 10, -4 },
              { 641, 10, -3 },
              { 19242, 10, -4 },
              { 26261, 10, -4 },
              { 3212, 10, -4 },
              { -19986, 10, -4 },
              { -14839, 10, -4 },
              { -19714, 10, -4 },
              { -18426, 10, -4 },
              { -9867, 10, -4 },
              { -27603, 10, -4 },
              { -19082, 10, -4 },
              { 5098, 10, -4 },
              { -5048, 10, -4 },
              { -3061, 10, -3 },
              { 5529, 10, -4 },
              { -12976, 10, -4 },
              { 16273, 10, -4 },
              { 8234, 10, -4 },
              { 29232, 10, -4 },
              { -7793, 10, -4 },
              { 15182, 10, -4 },
              { -31098, 10, -4 },
              { -37437, 10, -4 },
              { -3353, 10, -3 },
              { -9469, 10, -4 },
              { 27394, 10, -4 },
              { 10145, 10, -4 },
              { 1785, 10, -4 },
              { 9131, 10, -4 },
              { -35499, 10, -4 },
              { 16973, 10, -4 },
              { 2165, 10, -4 },
              { -39619, 10, -4 },
              { -31789, 10, -4 },
              { 29604, 10, -4 },
              { 20826, 10, -4 },
              { 3477, 10, -3 },
              { -5334, 10, -4 },
              { 761, 10, -4 },
              { 10795, 10, -4 },
              { -8504, 10, -4 },
              { 26469, 10, -4 },
              { 24152, 10, -4 },
              { -269, 10, -3 },
              { 33738, 10, -4 },
              { 43034, 10, -4 },
              { 11982, 10, -4 }
            },
            z {
              { -99, 10, -2 },
              { 6637, 10, -4 },
              { 13563, 10, -4 },
              { -3112, 10, -4 },
              { -1343, 10, -3 },
              { -19031, 10, -4 },
              { -9058, 10, -4 },
              { -1843, 10, -4 },
              { -4762, 10, -4 },
              { -1463, 10, -4 },
              { -22405, 10, -4 },
              { 12156, 10, -4 },
              { -3537, 10, -4 },
              { 17326, 10, -4 },
              { 2692, 10, -4 },
              { 1392, 10, -4 },
              { -13804, 10, -4 },
              { 28322, 10, -4 },
              { 1513, 10, -4 },
              { 1681, 10, -4 },
              { -12587, 10, -4 },
              { -23, 10, -3 },
              { -16724, 10, -4 },
              { 1176, 10, -3 },
              { -5839, 10, -4 },
              { -6817, 10, -4 },
              { 4899, 10, -4 },
              { -3568, 10, -4 },
              { 2265, 10, -4 },
              { 7198, 10, -4 },
              { -987, 10, -3 },
              { 2119, 10, -4 },
              { -1277, 10, -3 },
              { 2196, 10, -4 },
              { 16741, 10, -4 },
              { -6461, 10, -4 },
              { 6926, 10, -4 },
              { 24, 10, -4 },
              { 12884, 10, -4 },
              { 5391, 10, -4 },
              { 8692, 10, -4 },
              { -3142, 10, -4 },
              { -575, 10, -3 },
              { 19723, 10, -4 },
              { 5314, 10, -4 },
              { -20014, 10, -4 },
              { 8369, 10, -4 },
              { -26073, 10, -4 },
              { 20686, 10, -4 },
              { -4839, 10, -4 },
              { -16667, 10, -4 },
              { -3526, 10, -4 },
              { -11665, 10, -4 },
              { 10874, 10, -4 },
              { -4153, 10, -4 },
              { 15249, 10, -4 },
              { -1923, 10, -3 },
              { 1239, 10, -3 },
              { -17085, 10, -4 },
              { -7352, 10, -4 },
              { -16992, 10, -4 },
              { 2377, 10, -3 },
              { 8705, 10, -4 },
              { 21863, 10, -4 },
              { 13386, 10, -4 },
              { 6069, 10, -4 },
              { 6744, 10, -4 },
              { 21735, 10, -4 },
              { 16051, 10, -4 },
              { -11186, 10, -4 },
              { -13694, 10, -4 },
              { -26137, 10, -4 },
              { -45, 10, -3 },
              { 1187, 10, -4 },
              { 4497, 10, -4 },
              { -9517, 10, -4 },
              { -6079, 10, -4 },
              { 25714, 10, -4 },
              { 15589, 10, -4 },
              { -30406, 10, -4 },
              { 2087, 10, -3 },
              { -8813, 10, -4 },
              { 22388, 10, -4 },
              { -6736, 10, -4 },
              { -6026, 10, -4 },
              { -13189, 10, -4 },
              { 35214, 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 "0006BB6000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1209231, 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 { 188038, 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 18113898243381618543",
                  "10533779 47 16660629736886779304",
                  "11386260 185 14189283885777844738",
                  "11456790 92 17894903023978981768",
                  "12098696 120 18411419505562371316",
                  "12660671 118 17630332943935490614",
                  "13811026 1 18333452028103614777",
                  "15183329 4 17561075879090306211",
                  "15198563 99 13326576216591804979",
                  "15276724 80 18187916245077003396",
                  "1577012 14 18339918312201279918",
                  "15840311 113 18410295783573128742",
                  "16992727 255 18272369823769672404",
                  "19302320 297 18260270771890293892",
                  "19315958 150 18410014303768979599",
                  "20105231 36 13334730216577341456",
                  "2026 5 10231772088857717916",
                  "21792965 270 18114759229700869405",
                  "23576562 1 16127788890967885401",
                  "24771293 8 18114181964610648287",
                  "3711267 37 18271815596800715609",
                  "397830 11 18260277356612968939",
                  "4098825 35 18408040732274021323",
                  "4169191 19 18341894070076788813",
                  "5718773 13 9511465523977777614",
                  "6081469 158 11095880463127515003",
                  "6086070 43 17417806309249015723"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 79487, 10, -2 },
                  { 3077, 10, -2 },
                  { 371, 10, -2 },
                  { 166, 10, -2 },
                  { 227, 10, -2 },
                  { 26, 10, -2 },
                  { 27, 10, -2 },
                  { -2543, 10, -2 },
                  { 514, 10, -2 },
                  { -274, 10, -2 },
                  { -92, 10, -2 },
                  { 342, 10, -2 },
                  { -2, 10, -2 },
                  { -45, 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 { 1651928, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4401, 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,
              10,
              33,
              16,
              15,
              11,
              13,
              23,
              19,
              24,
              26,
              12,
              35,
              25,
              30,
              9,
              28,
              17,
              32,
              18,
              36,
              4,
              31,
              5,
              21,
              14,
              6,
              34,
              20,
              7,
              37,
              27,
              29,
              2,
              22,
              3,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "58",
          "1 -0.56",
          "10 -0.68",
          "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 -0.9",
          "2 -0.56",
          "20 0.27",
          "21 0.28",
          "22 0.28",
          "23 0.28",
          "24 0.28",
          "25 0.56",
          "26 0.28",
          "27 0.28",
          "28 0.41",
          "29 0.28",
          "3 -0.56",
          "30 0.56",
          "31 0.28",
          "32 0.28",
          "33 0.28",
          "34 0.28",
          "36 0.28",
          "37 -0.29",
          "38 0.42",
          "39 0.28",
          "4 -0.56",
          "40 0.28",
          "41 -0.28",
          "42 0.56",
          "43 0.28",
          "44 0.42",
          "5 -0.68",
          "55 0.36",
          "6 -0.68",
          "65 0.15",
          "7 -0.68",
          "70 0.4",
          "72 0.4",
          "73 0.4",
          "74 0.4",
          "77 0.4",
          "8 -0.56",
          "80 0.4",
          "81 0.4",
          "82 0.4",
          "83 0.4",
          "84 0.4",
          "85 0.4",
          "86 0.4",
          "87 0.4",
          "9 -0.68"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 134, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 10 donor",
          "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 cation",
          "1 19 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 9 acceptor",
          "1 9 donor",
          "6 2 20 21 23 24 25 rings",
          "6 28 31 33 37 38 41 rings",
          "6 3 22 26 27 29 30 rings",
          "6 8 32 34 36 40 42 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      atom-chiral 19,
      atom-chiral-def 19,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}