PC-Compounds ::= {
  {
    id {
      id cid 50935423
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        15,
        16,
        16,
        17
      },
      aid2 {
        12,
        13,
        13,
        15,
        15,
        16,
        17,
        9,
        11,
        12,
        18,
        14,
        15,
        16,
        11,
        13,
        14,
        19,
        20,
        21,
        13,
        22,
        17,
        23,
        24,
        25,
        26
      },
      order {
        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
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 11,
        bottom 12,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 15,
        bottom 14,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 11,
        top 14,
        bottom 13,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 13,
        bottom 8,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 14,
        ltop 9,
        lbottom 10,
        right 17,
        rtop 26,
        rbottom 7,
        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
        },
        conformers {
          {
            x {
              { -17716, 10, -4 },
              { -36714, 10, -4 },
              { -21071, 10, -4 },
              { 19864, 10, -4 },
              { 31112, 10, -4 },
              { 32545, 10, -4 },
              { -8599, 10, -4 },
              { 45, 10, -3 },
              { 10136, 10, -4 },
              { -13079, 10, -4 },
              { -8188, 10, -4 },
              { -10225, 10, -4 },
              { -19856, 10, -4 },
              { 363, 10, -4 },
              { 16321, 10, -4 },
              { 21649, 10, -4 },
              { 3009, 10, -4 },
              { 5458, 10, -4 },
              { -19628, 10, -4 },
              { -263, 10, -3 },
              { -16179, 10, -4 },
              { -6114, 10, -4 },
              { 9633, 10, -4 },
              { 17966, 10, -4 },
              { 27337, 10, -4 },
              { 12635, 10, -4 }
            },
            y {
              { 3012, 10, -3 },
              { 5537, 10, -4 },
              { -6251, 10, -4 },
              { 19034, 10, -4 },
              { -7827, 10, -4 },
              { 11491, 10, -4 },
              { -37472, 10, -4 },
              { 10878, 10, -4 },
              { -54, 10, -3 },
              { -6958, 10, -4 },
              { 3634, 10, -4 },
              { 14261, 10, -4 },
              { 1923, 10, -4 },
              { -12216, 10, -4 },
              { 1799, 10, -4 },
              { -2399, 10, -4 },
              { -25013, 10, -4 },
              { 19693, 10, -4 },
              { -14403, 10, -4 },
              { -571, 10, -4 },
              { 9895, 10, -4 },
              { 15457, 10, -4 },
              { -1152, 10, -4 },
              { -2664, 10, -4 },
              { -11701, 10, -4 },
              { -28747, 10, -4 }
            },
            z {
              { 223, 10, -4 },
              { -1954, 10, -4 },
              { 19118, 10, -4 },
              { 13602, 10, -4 },
              { 13119, 10, -4 },
              { -11722, 10, -4 },
              { -1265, 10, -4 },
              { -7036, 10, -4 },
              { -2412, 10, -4 },
              { -7579, 10, -4 },
              { -17527, 10, -4 },
              { 3834, 10, -4 },
              { 3226, 10, -4 },
              { -2724, 10, -4 },
              { 11445, 10, -4 },
              { -12503, 10, -4 },
              { 153, 10, -4 },
              { -11138, 10, -4 },
              { -12161, 10, -4 },
              { -25956, 10, -4 },
              { -21624, 10, -4 },
              { 13846, 10, -4 },
              { 19576, 10, -4 },
              { -228, 10, -2 },
              { -11481, 10, -4 },
              { 3329, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "0309367F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 845998, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 5074, 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 {
                  "10863032 1 16877950472229717000",
                  "11578080 2 16958685558158244829",
                  "11680611 10 17975127952863518162",
                  "12423570 1 13110131785489241781",
                  "13140716 1 18340761632944709907",
                  "13538477 17 18261672692053935590",
                  "14142880 1 17122226939069771233",
                  "14787075 74 17486475273476176787",
                  "14817 1 13386995470926369342",
                  "15076042 46 18259987054560196768",
                  "15309172 13 18338249214167486451",
                  "15490181 7 18200865176236900117",
                  "15490181 8 18044666299563552213",
                  "15557651 10 17844553065789359401",
                  "15775835 57 18131059416303836984",
                  "15852999 172 17679563576714627903",
                  "15881359 60 17097461354560751795",
                  "16945 1 17560810921882491733",
                  "18981168 100 16771556324489834872",
                  "20511035 2 17823397341226851322",
                  "20645476 183 18188213194688687574",
                  "21501502 16 17978234855249318069",
                  "22112679 90 17472447785221933047",
                  "22344851 341 17909849634068770918",
                  "22802520 49 17843979262849233108",
                  "2334 1 18125152990347869911",
                  "23419403 2 14434831009995592868",
                  "23493267 7 17676501535399390833",
                  "23526113 38 17631476526079278086",
                  "23557571 272 17981331406716715404",
                  "23558518 356 17829892036559501225",
                  "23559900 14 17975416819710728919",
                  "2748010 2 17840868791340049652",
                  "305870 269 18053648188497026626",
                  "5084963 1 17775573013398145053",
                  "54276843 12 17679613243373638276",
                  "568465 68 18339933601641288802",
                  "7364860 26 17838327480782212103",
                  "81228 2 17981888858510883835"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 36294, 10, -2 },
                  { 438, 10, -2 },
                  { 311, 10, -2 },
                  { 159, 10, -2 },
                  { 72, 10, -2 },
                  { 186, 10, -2 },
                  { -23, 10, -2 },
                  { -142, 10, -2 },
                  { -44, 10, -2 },
                  { -112, 10, -2 },
                  { -11, 10, -2 },
                  { 46, 10, -2 },
                  { -15, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 70492, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2153, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.09.21"
            },
            value ivec {
              1,
              4,
              2,
              5,
              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 {
          "16",
          "1 -0.29",
          "10 0.14",
          "12 0.29",
          "13 0.58",
          "14 -0.28",
          "15 0.58",
          "16 0.29",
          "17 -0.01",
          "2 -0.29",
          "26 0.15",
          "3 -0.29",
          "4 -0.29",
          "5 -0.29",
          "6 -0.29",
          "7 -0.14",
          "9 0.14"
        }
      },
      {
        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 { 28, 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 {
          "1",
          "7 8 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}