PC-Compounds ::= {
  {
    id {
      id cid 54710565
    },
    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
      },
      element {
        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,
        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,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36
      },
      aid2 {
        14,
        26,
        13,
        49,
        15,
        16,
        19,
        21,
        51,
        23,
        56,
        26,
        10,
        12,
        14,
        19,
        15,
        16,
        18,
        12,
        13,
        17,
        37,
        38,
        39,
        15,
        20,
        21,
        22,
        17,
        23,
        40,
        41,
        42,
        25,
        43,
        44,
        45,
        24,
        46,
        47,
        48,
        27,
        26,
        28,
        29,
        50,
        30,
        52,
        53,
        54,
        55,
        31,
        57,
        32,
        58,
        33,
        59,
        34,
        60,
        35,
        61,
        36,
        62,
        63,
        64,
        65,
        66,
        67,
        68
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 12,
        bottom 14,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 15,
        bottom 16,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 12,
        top 17,
        bottom 13,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 2,
        top 15,
        bottom 11,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 9,
        bottom 21,
        below 22,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 17,
        ltop 11,
        lbottom 16,
        right 23,
        rtop 7,
        rbottom 27,
        parity same,
        type planar
      },
      planar {
        left 25,
        ltop 19,
        lbottom 50,
        right 29,
        rtop 57,
        rbottom 31,
        parity opposite,
        type planar
      },
      planar {
        left 27,
        ltop 23,
        lbottom 52,
        right 30,
        rtop 58,
        rbottom 32,
        parity opposite,
        type planar
      },
      planar {
        left 31,
        ltop 29,
        lbottom 59,
        right 33,
        rtop 61,
        rbottom 35,
        parity opposite,
        type planar
      },
      planar {
        left 32,
        ltop 30,
        lbottom 60,
        right 34,
        rtop 62,
        rbottom 36,
        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
        },
        conformers {
          {
            x {
              { -3551, 10, -3 },
              { -437, 10, -4 },
              { -25424, 10, -4 },
              { 6665, 10, -4 },
              { -15825, 10, -4 },
              { -25611, 10, -4 },
              { 30565, 10, -4 },
              { -4557, 10, -3 },
              { -14615, 10, -4 },
              { -12934, 10, -4 },
              { 2221, 10, -4 },
              { -549, 10, -3 },
              { -7735, 10, -4 },
              { -29227, 10, -4 },
              { -16512, 10, -4 },
              { 2076, 10, -4 },
              { 10585, 10, -4 },
              { -21378, 10, -4 },
              { -10288, 10, -4 },
              { -16293, 10, -4 },
              { -30431, 10, -4 },
              { -37009, 10, -4 },
              { 23901, 10, -4 },
              { -36559, 10, -4 },
              { 706, 10, -4 },
              { -39859, 10, -4 },
              { 32347, 10, -4 },
              { -39825, 10, -4 },
              { 12166, 10, -4 },
              { 45751, 10, -4 },
              { 23124, 10, -4 },
              { 53594, 10, -4 },
              { 3464, 10, -3 },
              { 6698, 10, -3 },
              { 46024, 10, -4 },
              { 75187, 10, -4 },
              { 8099, 10, -4 },
              { 228, 10, -3 },
              { -10766, 10, -4 },
              { -1887, 10, -3 },
              { -19437, 10, -4 },
              { -32089, 10, -4 },
              { -10477, 10, -4 },
              { -19113, 10, -4 },
              { -25016, 10, -4 },
              { -36611, 10, -4 },
              { -47725, 10, -4 },
              { -35145, 10, -4 },
              { -6783, 10, -4 },
              { -12, 10, -2 },
              { -27312, 10, -4 },
              { 27569, 10, -4 },
              { -3501, 10, -3 },
              { -36561, 10, -4 },
              { -50641, 10, -4 },
              { 24257, 10, -4 },
              { 13604, 10, -4 },
              { 51252, 10, -4 },
              { 21774, 10, -4 },
              { 48219, 10, -4 },
              { 36082, 10, -4 },
              { 72462, 10, -4 },
              { 54962, 10, -4 },
              { 48228, 10, -4 },
              { 43885, 10, -4 },
              { 69036, 10, -4 },
              { 82136, 10, -4 },
              { 81018, 10, -4 }
            },
            y {
              { 5192, 10, -4 },
              { 33059, 10, -4 },
              { 22122, 10, -4 },
              { -3269, 10, -4 },
              { -28593, 10, -4 },
              { -18309, 10, -4 },
              { 2457, 10, -4 },
              { 22102, 10, -4 },
              { -6779, 10, -4 },
              { 1218, 10, -4 },
              { 11772, 10, -4 },
              { -453, 10, -4 },
              { 22519, 10, -4 },
              { -7354, 10, -4 },
              { 15982, 10, -4 },
              { 1047, 10, -4 },
              { 6825, 10, -4 },
              { -4091, 10, -4 },
              { -21204, 10, -4 },
              { 28599, 10, -4 },
              { -7805, 10, -4 },
              { -18498, 10, -4 },
              { 7278, 10, -4 },
              { 2925, 10, -4 },
              { -2595, 10, -3 },
              { 11341, 10, -4 },
              { 12833, 10, -4 },
              { 658, 10, -3 },
              { -30521, 10, -4 },
              { 13597, 10, -4 },
              { -35247, 10, -4 },
              { 19269, 10, -4 },
              { -39844, 10, -4 },
              { 2006, 10, -3 },
              { -44749, 10, -4 },
              { 25891, 10, -4 },
              { 16181, 10, -4 },
              { -6451, 10, -4 },
              { 3267, 10, -4 },
              { 1542, 10, -4 },
              { -14511, 10, -4 },
              { -2374, 10, -4 },
              { 36452, 10, -4 },
              { 21808, 10, -4 },
              { 33807, 10, -4 },
              { -1893, 10, -3 },
              { -16806, 10, -4 },
              { -28424, 10, -4 },
              { 39878, 10, -4 },
              { -26309, 10, -4 },
              { -16667, 10, -4 },
              { 16732, 10, -4 },
              { 16045, 10, -4 },
              { -934, 10, -4 },
              { 7814, 10, -4 },
              { -1199, 10, -4 },
              { -30459, 10, -4 },
              { 9885, 10, -4 },
              { -34993, 10, -4 },
              { 23025, 10, -4 },
              { -40136, 10, -4 },
              { 16336, 10, -4 },
              { -38768, 10, -4 },
              { -55177, 10, -4 },
              { -44166, 10, -4 },
              { 29432, 10, -4 },
              { 18365, 10, -4 },
              { 3435, 10, -3 }
            },
            z {
              { -1341, 10, -4 },
              { -8773, 10, -4 },
              { -19122, 10, -4 },
              { -30466, 10, -4 },
              { -1273, 10, -3 },
              { 23965, 10, -4 },
              { -21201, 10, -4 },
              { 10546, 10, -4 },
              { -293, 10, -3 },
              { -16366, 10, -4 },
              { 2576, 10, -4 },
              { 8101, 10, -4 },
              { -258, 10, -3 },
              { 19, 10, -2 },
              { -13307, 10, -4 },
              { -1997, 10, -3 },
              { -9069, 10, -4 },
              { -27972, 10, -4 },
              { -4624, 10, -4 },
              { 8523, 10, -4 },
              { 16671, 10, -4 },
              { -5062, 10, -4 },
              { -10075, 10, -4 },
              { 21672, 10, -4 },
              { 4234, 10, -4 },
              { 10067, 10, -4 },
              { 364, 10, -4 },
              { 35623, 10, -4 },
              { -988, 10, -4 },
              { -1, 10, -4 },
              { 7182, 10, -4 },
              { 10755, 10, -4 },
              { 2071, 10, -4 },
              { 10447, 10, -4 },
              { 104, 10, -2 },
              { 21478, 10, -4 },
              { 10647, 10, -4 },
              { 12785, 10, -4 },
              { 16847, 10, -4 },
              { -37074, 10, -4 },
              { -30552, 10, -4 },
              { -26635, 10, -4 },
              { 13548, 10, -4 },
              { 16462, 10, -4 },
              { 4478, 10, -4 },
              { -15915, 10, -4 },
              { -3167, 10, -4 },
              { -785, 10, -4 },
              { -11569, 10, -4 },
              { 14917, 10, -4 },
              { 3338, 10, -3 },
              { 9283, 10, -4 },
              { 38283, 10, -4 },
              { 42858, 10, -4 },
              { 3678, 10, -3 },
              { -27583, 10, -4 },
              { -11764, 10, -4 },
              { -8612, 10, -4 },
              { 17967, 10, -4 },
              { 19427, 10, -4 },
              { -8703, 10, -4 },
              { 1826, 10, -4 },
              { 8378, 10, -4 },
              { 7924, 10, -4 },
              { 21119, 10, -4 },
              { 29811, 10, -4 },
              { 25326, 10, -4 },
              { 17708, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342D12500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1398085, 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 {
                  "10006869 2 18056484954483400593",
                  "10863032 1 18337967692584302639",
                  "10948715 1 16629146294449844229",
                  "11578080 2 18339637837672471713",
                  "12422481 6 17894630353505639210",
                  "12633257 1 18194128631998186020",
                  "13140716 1 17977677724786529281",
                  "14400156 147 13843977934190430888",
                  "16945 1 17770252601765429989",
                  "21033648 29 18059034837869983057",
                  "22182313 1 17676766461846245318",
                  "23419403 2 17824545158636791967",
                  "23559900 14 17751656363371817782",
                  "392239 28 18338514270054313744",
                  "4112364 45 17843421600121971017",
                  "469060 322 18261956365927476621",
                  "5265222 85 18189064265014882148",
                  "56638632 10 17257931494806585760",
                  "57527452 28 17105909108645536963"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 69391, 10, -2 },
                  { 1075, 10, -2 },
                  { 461, 10, -2 },
                  { 264, 10, -2 },
                  { 205, 10, -1 },
                  { 451, 10, -2 },
                  { -19, 10, -2 },
                  { -659, 10, -2 },
                  { -838, 10, -2 },
                  { 57, 10, -1 },
                  { -126, 10, -2 },
                  { -205, 10, -2 },
                  { -54, 10, -2 },
                  { 25, 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 { 1503886, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3747, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              7,
              4,
              5,
              2,
              6,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.43",
          "10 0.12",
          "11 0.14",
          "13 0.34",
          "14 0.42",
          "15 0.45",
          "16 0.49",
          "17 -0.12",
          "19 0.49",
          "2 -0.68",
          "21 -0.06",
          "23 0.08",
          "24 -0.12",
          "25 -0.14",
          "26 0.71",
          "27 -0.15",
          "28 0.14",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.29",
          "34 -0.29",
          "35 0.14",
          "36 0.14",
          "4 -0.57",
          "49 0.4",
          "5 -0.57",
          "50 0.15",
          "51 0.45",
          "52 0.15",
          "56 0.45",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.53",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "7 -0.53",
          "8 -0.57",
          "9 0.06"
        }
      },
      {
        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 { 7, 10, 0 }
      },
      {
        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 {
          "12",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 35 hydrophobe",
          "1 36 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 acceptor",
          "5 1 14 21 24 26 rings",
          "8 9 10 11 12 13 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 5,
      bond-chiral-def 5,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 132
    }
  }
}