PC-Compounds ::= {
  {
    id {
      id cid 1483169
    },
    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
      },
      element {
        cl,
        f,
        f,
        f,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        20
      },
      aid2 {
        15,
        18,
        18,
        18,
        8,
        15,
        19,
        8,
        9,
        19,
        21,
        10,
        13,
        14,
        12,
        22,
        12,
        15,
        18,
        23,
        16,
        24,
        17,
        25,
        20,
        26,
        20,
        27,
        28
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 19,
        below 21,
        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
        },
        conformers {
          {
            x {
              { -19859, 10, -4 },
              { -46111, 10, -4 },
              { -45696, 10, -4 },
              { -39943, 10, -4 },
              { -2592, 10, -4 },
              { 20304, 10, -4 },
              { 15665, 10, -4 },
              { 101, 10, -3 },
              { 252, 10, -2 },
              { -687, 10, -3 },
              { -24588, 10, -4 },
              { -20101, 10, -4 },
              { 28195, 10, -4 },
              { 3112, 10, -3 },
              { -15518, 10, -4 },
              { 37111, 10, -4 },
              { 40035, 10, -4 },
              { -38776, 10, -4 },
              { 18385, 10, -4 },
              { 4303, 10, -3 },
              { 17431, 10, -4 },
              { -3267, 10, -4 },
              { -26741, 10, -4 },
              { 23649, 10, -4 },
              { 28879, 10, -4 },
              { 39438, 10, -4 },
              { 4461, 10, -3 },
              { 49961, 10, -4 }
            },
            y {
              { -6155, 10, -4 },
              { -3815, 10, -4 },
              { 2422, 10, -4 },
              { -17855, 10, -4 },
              { 2979, 10, -4 },
              { 33834, 10, -4 },
              { 11485, 10, -4 },
              { 7151, 10, -4 },
              { 409, 10, -4 },
              { 7925, 10, -4 },
              { -552, 10, -4 },
              { 3923, 10, -4 },
              { -9039, 10, -4 },
              { -506, 10, -4 },
              { -83, 10, -3 },
              { -19401, 10, -4 },
              { -10869, 10, -4 },
              { -4832, 10, -4 },
              { 2404, 10, -3 },
              { -20315, 10, -4 },
              { 14303, 10, -4 },
              { 11428, 10, -4 },
              { 4368, 10, -4 },
              { -8459, 10, -4 },
              { 654, 10, -3 },
              { -2676, 10, -3 },
              { -11614, 10, -4 },
              { -2839, 10, -3 }
            },
            z {
              { -24023, 10, -4 },
              { 12138, 10, -4 },
              { -863, 10, -3 },
              { -3279, 10, -4 },
              { -7175, 10, -4 },
              { -7259, 10, -4 },
              { 6257, 10, -4 },
              { 4972, 10, -4 },
              { 3284, 10, -4 },
              { 161, 10, -2 },
              { 2217, 10, -4 },
              { 14594, 10, -4 },
              { 131, 10, -2 },
              { -9313, 10, -4 },
              { -8255, 10, -4 },
              { 10321, 10, -4 },
              { -12092, 10, -4 },
              { 654, 10, -4 },
              { -1333, 10, -4 },
              { -2275, 10, -4 },
              { 16756, 10, -4 },
              { 25697, 10, -4 },
              { 23181, 10, -4 },
              { 22956, 10, -4 },
              { -1727, 10, -3 },
              { 17961, 10, -4 },
              { -21915, 10, -4 },
              { -4446, 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 "0016A1A100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 441776, 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 { 20297, 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 {
                  "10062212 137 17704071807136360263",
                  "10498660 4 14129060322156282423",
                  "11132069 177 15339120139302796333",
                  "11578080 2 18057865997202277864",
                  "12251169 10 15913319183213448554",
                  "12363563 72 18262797359511055042",
                  "12553582 1 18411695448927192158",
                  "12707595 3 18333446526250606050",
                  "13533116 47 18197213857684166411",
                  "13675066 3 17704347771284869339",
                  "13911987 19 17679332826045592404",
                  "14022347 108 16270823297246200977",
                  "15342816 4 18339652131566161062",
                  "16752209 62 17203337693213103809",
                  "17349148 13 16988839493188840845",
                  "1813 80 18270967851875856468",
                  "18186145 218 18334855043595518737",
                  "200 152 17894918373912392490",
                  "20361792 2 18339077091116095588",
                  "20369508 70 18260545628247859632",
                  "20559304 39 17489593393594172920",
                  "20600515 1 15985103024393723529",
                  "20645477 70 18337391642273805163",
                  "20671657 53 18408322159874099368",
                  "20832881 197 18041559126937697961",
                  "2255824 54 18338239374829947412",
                  "22646028 28 18201720626443299210",
                  "23526113 38 17167583774143307984",
                  "23557571 272 16443335477917712404",
                  "23559900 14 18411132567128492025",
                  "23598291 2 18270700695967280464",
                  "312423 11 18341630225498015809",
                  "3286 77 18040992938431098962",
                  "3323516 105 17894347787069236603",
                  "4028521 119 13551197675352979862",
                  "4072396 5 17060346197799931707",
                  "465052 167 18341623624265221655",
                  "4990 188 16588025705741642987",
                  "5281201 14 18186800309599821077",
                  "6049 1 17676753340789714909",
                  "633830 44 17822282522763004133",
                  "7364860 26 18200595920922681736",
                  "7970288 3 18339925905277035638",
                  "960060 61 17894352172241551166"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 38168, 10, -2 },
                  { 871, 10, -2 },
                  { 22, 10, -1 },
                  { 167, 10, -2 },
                  { 353, 10, -2 },
                  { 152, 10, -2 },
                  { 33, 10, -2 },
                  { -534, 10, -2 },
                  { 3, 10, -2 },
                  { -229, 10, -2 },
                  { 45, 10, -2 },
                  { 44, 10, -2 },
                  { -22, 10, -2 },
                  { -83, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 817769, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 214, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              10,
              4,
              5,
              12,
              7,
              3,
              11,
              8,
              6,
              9,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.18",
          "10 -0.15",
          "11 -0.14",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.49",
          "16 -0.15",
          "17 -0.15",
          "18 1.16",
          "19 0.36",
          "2 -0.34",
          "20 -0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "3 -0.34",
          "4 -0.34",
          "5 -0.62",
          "6 -0.56",
          "7 0.49",
          "8 0.17",
          "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 { 3, 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 {
          "4",
          "1 5 acceptor",
          "1 6 acceptor",
          "6 5 8 10 11 12 15 rings",
          "6 9 13 14 16 17 20 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}