PC-Compounds ::= {
  {
    id {
      id cid 11226788
    },
    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
      },
      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,
        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,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        33,
        33,
        33,
        34,
        35,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        39,
        40,
        40,
        40
      },
      aid2 {
        14,
        30,
        17,
        31,
        19,
        32,
        25,
        34,
        30,
        31,
        32,
        34,
        37,
        86,
        11,
        15,
        18,
        23,
        14,
        20,
        41,
        13,
        14,
        17,
        42,
        16,
        26,
        27,
        43,
        19,
        44,
        45,
        19,
        24,
        21,
        46,
        22,
        47,
        48,
        49,
        25,
        29,
        24,
        50,
        51,
        25,
        52,
        53,
        54,
        55,
        56,
        28,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        35,
        33,
        36,
        37,
        38,
        69,
        39,
        70,
        71,
        72,
        73,
        74,
        75,
        40,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 18,
        bottom 15,
        below 23,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 10,
        top 20,
        bottom 14,
        below 41,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 13,
        top 17,
        bottom 14,
        below 42,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 11,
        bottom 12,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 2,
        top 21,
        bottom 12,
        below 46,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 3,
        top 15,
        bottom 16,
        below 49,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 4,
        top 22,
        bottom 20,
        below 57,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 33,
        above 31,
        top 37,
        bottom 38,
        below 69,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 37,
        above 9,
        top 33,
        bottom 40,
        below 76,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -2736, 10, -4 },
              { -26312, 10, -4 },
              { 31846, 10, -4 },
              { 8482, 10, -4 },
              { -5679, 10, -4 },
              { -35271, 10, -4 },
              { 53077, 10, -4 },
              { -9413, 10, -4 },
              { -53756, 10, -4 },
              { 29587, 10, -4 },
              { 14201, 10, -4 },
              { -2916, 10, -4 },
              { 49, 10, -2 },
              { 625, 10, -3 },
              { 33557, 10, -4 },
              { 11777, 10, -4 },
              { -1329, 10, -3 },
              { 34397, 10, -4 },
              { 26812, 10, -4 },
              { 13437, 10, -4 },
              { -10306, 10, -4 },
              { 31784, 10, -4 },
              { 38083, 10, -4 },
              { 4048, 10, -4 },
              { 17375, 10, -4 },
              { 13408, 10, -4 },
              { -4543, 10, -4 },
              { 866, 10, -3 },
              { 10965, 10, -4 },
              { -9536, 10, -4 },
              { -36429, 10, -4 },
              { 45423, 10, -4 },
              { -49622, 10, -4 },
              { -4698, 10, -4 },
              { -22813, 10, -4 },
              { 49794, 10, -4 },
              { -59545, 10, -4 },
              { -55345, 10, -4 },
              { -1281, 10, -3 },
              { -72843, 10, -4 },
              { 9259, 10, -4 },
              { -9016, 10, -4 },
              { 13597, 10, -4 },
              { 33314, 10, -4 },
              { 44341, 10, -4 },
              { -13958, 10, -4 },
              { 29392, 10, -4 },
              { 45141, 10, -4 },
              { 2999, 10, -3 },
              { -12393, 10, -4 },
              { -16899, 10, -4 },
              { 38705, 10, -4 },
              { 34093, 10, -4 },
              { 3494, 10, -3 },
              { 37469, 10, -4 },
              { 48712, 10, -4 },
              { 16879, 10, -4 },
              { 19689, 10, -4 },
              { 19743, 10, -4 },
              { 6867, 10, -4 },
              { -10527, 10, -4 },
              { -11646, 10, -4 },
              { 1314, 10, -4 },
              { 10837, 10, -4 },
              { 17451, 10, -4 },
              { 811, 10, -4 },
              { 9221, 10, -4 },
              { 11159, 10, -4 },
              { -47348, 10, -4 },
              { -21448, 10, -4 },
              { -27518, 10, -4 },
              { -29389, 10, -4 },
              { 47166, 10, -4 },
              { 45096, 10, -4 },
              { 60648, 10, -4 },
              { -61546, 10, -4 },
              { -4782, 10, -3 },
              { -58559, 10, -4 },
              { -63874, 10, -4 },
              { -14611, 10, -4 },
              { -7593, 10, -4 },
              { -22323, 10, -4 },
              { -79045, 10, -4 },
              { -78482, 10, -4 },
              { -7129, 10, -3 },
              { -51973, 10, -4 }
            },
            y {
              { 13327, 10, -4 },
              { -7603, 10, -4 },
              { -29107, 10, -4 },
              { 29683, 10, -4 },
              { -2317, 10, -4 },
              { 2935, 10, -4 },
              { -23535, 10, -4 },
              { 38992, 10, -4 },
              { -21113, 10, -4 },
              { 8998, 10, -4 },
              { 128, 10, -2 },
              { -7264, 10, -4 },
              { -20002, 10, -4 },
              { 4888, 10, -4 },
              { -6151, 10, -4 },
              { -16199, 10, -4 },
              { -2898, 10, -4 },
              { 153, 10, -2 },
              { -15904, 10, -4 },
              { 28236, 10, -4 },
              { -7431, 10, -4 },
              { 30358, 10, -4 },
              { 14978, 10, -4 },
              { -11572, 10, -4 },
              { 34286, 10, -4 },
              { -25291, 10, -4 },
              { -32171, 10, -4 },
              { -886, 10, -3 },
              { 36462, 10, -4 },
              { 7189, 10, -4 },
              { -39, 10, -2 },
              { -30386, 10, -4 },
              { -9418, 10, -4 },
              { 32758, 10, -4 },
              { 13893, 10, -4 },
              { -41636, 10, -4 },
              { -12139, 10, -4 },
              { 327, 10, -4 },
              { 27315, 10, -4 },
              { -17827, 10, -4 },
              { 10014, 10, -4 },
              { -10879, 10, -4 },
              { 1462, 10, -4 },
              { -10149, 10, -4 },
              { -622, 10, -3 },
              { 806, 10, -3 },
              { 10241, 10, -4 },
              { 13528, 10, -4 },
              { -12917, 10, -4 },
              { 1053, 10, -4 },
              { -15484, 10, -4 },
              { 35858, 10, -4 },
              { 33291, 10, -4 },
              { 10901, 10, -4 },
              { 25867, 10, -4 },
              { 12587, 10, -4 },
              { 45255, 10, -4 },
              { -17883, 10, -4 },
              { -33716, 10, -4 },
              { -28981, 10, -4 },
              { -34516, 10, -4 },
              { -30808, 10, -4 },
              { -41111, 10, -4 },
              { 1768, 10, -4 },
              { -14708, 10, -4 },
              { -11677, 10, -4 },
              { 32957, 10, -4 },
              { 47243, 10, -4 },
              { -19002, 10, -4 },
              { 23348, 10, -4 },
              { 15632, 10, -4 },
              { 7374, 10, -4 },
              { -39388, 10, -4 },
              { -50959, 10, -4 },
              { -42791, 10, -4 },
              { -2841, 10, -4 },
              { 2905, 10, -4 },
              { 9666, 10, -4 },
              { -3989, 10, -4 },
              { 35298, 10, -4 },
              { 19113, 10, -4 },
              { 23565, 10, -4 },
              { -20724, 10, -4 },
              { -10611, 10, -4 },
              { -26894, 10, -4 },
              { -295, 10, -2 }
            },
            z {
              { -23413, 10, -4 },
              { -4155, 10, -4 },
              { 5147, 10, -4 },
              { 18801, 10, -4 },
              { -40154, 10, -4 },
              { 14302, 10, -4 },
              { 12345, 10, -4 },
              { 7541, 10, -4 },
              { 1989, 10, -3 },
              { -2926, 10, -4 },
              { -4927, 10, -4 },
              { -11369, 10, -4 },
              { -6989, 10, -4 },
              { -16051, 10, -4 },
              { -2661, 10, -4 },
              { 6257, 10, -4 },
              { -502, 10, -4 },
              { 10582, 10, -4 },
              { 7166, 10, -4 },
              { -4675, 10, -4 },
              { 1394, 10, -3 },
              { 11996, 10, -4 },
              { -14558, 10, -4 },
              { 16445, 10, -4 },
              { 8658, 10, -4 },
              { -18866, 10, -4 },
              { -4314, 10, -4 },
              { 30521, 10, -4 },
              { -1501, 10, -3 },
              { -33484, 10, -4 },
              { 4209, 10, -4 },
              { 5697, 10, -4 },
              { -988, 10, -4 },
              { 16956, 10, -4 },
              { -35322, 10, -4 },
              { -3189, 10, -4 },
              { 10447, 10, -4 },
              { -11297, 10, -4 },
              { 28321, 10, -4 },
              { 5627, 10, -4 },
              { 4368, 10, -4 },
              { -1968, 10, -3 },
              { -23372, 10, -4 },
              { -12792, 10, -4 },
              { -608, 10, -4 },
              { -649, 10, -4 },
              { 18915, 10, -4 },
              { 11962, 10, -4 },
              { 1719, 10, -3 },
              { 20515, 10, -4 },
              { 17392, 10, -4 },
              { 5508, 10, -4 },
              { 22311, 10, -4 },
              { -24227, 10, -4 },
              { -15251, 10, -4 },
              { -13287, 10, -4 },
              { 8528, 10, -4 },
              { -23728, 10, -4 },
              { -15928, 10, -4 },
              { -26881, 10, -4 },
              { -13205, 10, -4 },
              { 3839, 10, -4 },
              { -1815, 10, -4 },
              { 31884, 10, -4 },
              { 33344, 10, -4 },
              { 37635, 10, -4 },
              { -25092, 10, -4 },
              { -13736, 10, -4 },
              { -5853, 10, -4 },
              { -40623, 10, -4 },
              { -25608, 10, -4 },
              { -41141, 10, -4 },
              { -13556, 10, -4 },
              { 44, 10, -4 },
              { -2505, 10, -4 },
              { 15903, 10, -4 },
              { -18822, 10, -4 },
              { -6559, 10, -4 },
              { -16617, 10, -4 },
              { 35563, 10, -4 },
              { 33307, 10, -4 },
              { 24502, 10, -4 },
              { 14183, 10, -4 },
              { -346, 10, -4 },
              { -32, 10, -3 },
              { 15301, 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 "00AB4EA400000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1577688, 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 { 50748, 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 {
                  "10076449 9 18336553729495938686",
                  "10165383 225 18117002285187727428",
                  "10675989 125 17984430903957295745",
                  "11578080 2 17895744094001851709",
                  "12156800 1 17699592259146590524",
                  "12166972 35 18334021583928026467",
                  "12422481 6 17970605592824000723",
                  "13140716 1 18053094318716645712",
                  "13636023 20 17531241794853949411",
                  "14068700 675 18341052904647111259",
                  "14713325 29 17693934095196205674",
                  "14955137 171 18411700950358610411",
                  "17980427 26 17984127438409873084",
                  "19319366 153 18055073426129069104",
                  "21927370 108 18190749626823845810",
                  "23419403 2 18189318126728838476",
                  "23559900 14 17240773942973866467",
                  "244849 19 18117250662740273365",
                  "27425 322 12463283675258034769",
                  "35225 105 17038967589382074129",
                  "469060 322 17387980764246296178",
                  "484985 159 17612308550640866794",
                  "57527585 103 17617375082983546742",
                  "6669772 16 17983292926353873025"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 77036, 10, -2 },
                  { 1003, 10, -2 },
                  { 498, 10, -2 },
                  { 309, 10, -2 },
                  { 156, 10, -1 },
                  { 134, 10, -2 },
                  { 196, 10, -2 },
                  { -902, 10, -2 },
                  { -302, 10, -2 },
                  { -562, 10, -2 },
                  { -132, 10, -2 },
                  { 138, 10, -2 },
                  { 14, 10, -1 },
                  { 53, 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 { 1595199, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4328, 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 "2010.05.05"
            },
            value ivec {
              3,
              5,
              2,
              4,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.43",
          "11 0.14",
          "13 0.14",
          "14 0.28",
          "16 -0.28",
          "17 0.28",
          "19 0.42",
          "2 -0.43",
          "20 -0.28",
          "21 0.14",
          "24 -0.28",
          "25 0.42",
          "28 0.14",
          "29 -0.3",
          "3 -0.43",
          "30 0.66",
          "31 0.66",
          "32 0.66",
          "33 0.06",
          "34 0.66",
          "35 0.06",
          "36 0.06",
          "37 0.28",
          "39 0.06",
          "4 -0.43",
          "5 -0.57",
          "6 -0.57",
          "67 0.15",
          "68 0.15",
          "7 -0.57",
          "8 -0.57",
          "86 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 { 118, 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 {
          "10",
          "1 38 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "1 9 donor",
          "3 13 26 27 hydrophobe",
          "6 10 11 18 20 22 25 rings",
          "6 12 13 16 17 21 24 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 9,
      atom-chiral-def 7,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}