PC-Compounds ::= {
  {
    id {
      id cid 532065
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        cl,
        f,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        12,
        12
      },
      aid2 {
        12,
        10,
        11,
        5,
        11,
        15,
        6,
        7,
        8,
        13,
        9,
        14,
        10,
        16,
        10,
        17,
        12,
        18,
        19
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -45451, 10, -4 },
              { 42329, 10, -4 },
              { -21659, 10, -4 },
              { -11501, 10, -4 },
              { 2093, 10, -4 },
              { 11424, 10, -4 },
              { 6357, 10, -4 },
              { 25016, 10, -4 },
              { 1995, 10, -3 },
              { 29279, 10, -4 },
              { -22249, 10, -4 },
              { -35588, 10, -4 },
              { 8247, 10, -4 },
              { -241, 10, -4 },
              { -13734, 10, -4 },
              { 32284, 10, -4 },
              { 23287, 10, -4 },
              { -34689, 10, -4 },
              { -40551, 10, -4 }
            },
            y {
              { 215, 10, -4 },
              { -446, 10, -3 },
              { -14063, 10, -4 },
              { 716, 10, -3 },
              { 4225, 10, -4 },
              { 14567, 10, -4 },
              { -9052, 10, -4 },
              { 11633, 10, -4 },
              { -11986, 10, -4 },
              { -1644, 10, -4 },
              { -1797, 10, -4 },
              { 5203, 10, -4 },
              { 2496, 10, -3 },
              { -17596, 10, -4 },
              { 17085, 10, -4 },
              { 19681, 10, -4 },
              { -22319, 10, -4 },
              { 1609, 10, -3 },
              { 2121, 10, -4 }
            },
            z {
              { -9714, 10, -4 },
              { -2182, 10, -4 },
              { 2782, 10, -4 },
              { 2167, 10, -4 },
              { 1063, 10, -4 },
              { 315, 10, -4 },
              { 714, 10, -4 },
              { -781, 10, -4 },
              { -383, 10, -4 },
              { -1131, 10, -4 },
              { 303, 10, -3 },
              { 4119, 10, -4 },
              { 577, 10, -4 },
              { 1258, 10, -4 },
              { 2391, 10, -4 },
              { -1363, 10, -4 },
              { -652, 10, -4 },
              { 3982, 10, -4 },
              { 13362, 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 "00081E6100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 288113, 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 { 15223, 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 {
                  "10219947 1 18343025484283653140",
                  "11062470 55 17022624169246972694",
                  "11401426 45 18410289224962576536",
                  "11471102 20 18410009944487502236",
                  "124424 183 18114180826127439459",
                  "12500047 106 17385441033751016683",
                  "12932764 1 17023173959531375481",
                  "13380535 76 18411420609358526979",
                  "14144814 61 18411985736965485913",
                  "14251717 144 18413666902976393359",
                  "14325111 11 18338520849353048984",
                  "14911166 2 18408604751252098103",
                  "14993402 34 18202002131263027118",
                  "16945 1 18410583868129720664",
                  "18186145 218 18186801379130716401",
                  "200 152 17989200452301040837",
                  "20201158 50 18410014316632418699",
                  "20279233 1 18260550030394224067",
                  "20645477 70 18410856546786958654",
                  "21119208 17 18410855460328634959",
                  "23402539 116 18059851736697326421",
                  "23402655 69 18340761555841345261",
                  "2748010 2 18194127549275524080",
                  "3248919 1 17346333608284292763",
                  "581208 293 18341326760130155832",
                  "8809292 202 18187937208569736322",
                  "93112 12 18336264626023599261"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 2307, 10, -1 },
                  { 743, 10, -2 },
                  { 132, 10, -2 },
                  { 72, 10, -2 },
                  { 431, 10, -2 },
                  { 1, 10, -2 },
                  { 7, 10, -2 },
                  { -26, 10, -2 },
                  { 147, 10, -2 },
                  { -51, 10, -2 },
                  { -5, 10, -2 },
                  { 47, 10, -2 },
                  { 1, 10, -2 },
                  { 1, 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 { 46669, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1352, 10, -1 }
              }
            }
          }
        },
        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,
              4,
              3,
              5,
              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 {
          "17",
          "1 -0.29",
          "10 0.19",
          "11 0.57",
          "12 0.35",
          "13 0.15",
          "14 0.15",
          "15 0.37",
          "16 0.15",
          "17 0.15",
          "2 -0.19",
          "3 -0.57",
          "4 -0.55",
          "5 0.12",
          "6 -0.15",
          "7 -0.15",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 {
          "3",
          "1 3 acceptor",
          "1 4 donor",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}