PC-Compounds ::= {
  {
    id {
      id cid 15553
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        cl,
        cl,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9
      },
      aid2 {
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        11,
        14,
        11,
        6,
        10,
        7,
        11,
        8,
        9,
        12,
        10,
        13
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 17535, 10, -4 },
              { -32007, 10, -4 },
              { 18457, 10, -4 },
              { 25771, 10, -4 },
              { -6512, 10, -4 },
              { 4273, 10, -4 },
              { 354, 10, -3 },
              { -9075, 10, -4 },
              { -2041, 10, -3 },
              { -18604, 10, -4 },
              { 17032, 10, -4 },
              { -10234, 10, -4 },
              { -30295, 10, -4 },
              { 27071, 10, -4 }
            },
            y {
              { 22182, 10, -4 },
              { -14367, 10, -4 },
              { -17388, 10, -4 },
              { -7041, 10, -4 },
              { -9726, 10, -4 },
              { -1601, 10, -4 },
              { 12201, 10, -4 },
              { 1804, 10, -3 },
              { 10011, 10, -4 },
              { -3693, 10, -4 },
              { -8618, 10, -4 },
              { 28819, 10, -4 },
              { 14472, 10, -4 },
              { -2207, 10, -3 }
            },
            z {
              { -1482, 10, -4 },
              { 144, 10, -3 },
              { -9608, 10, -4 },
              { 9262, 10, -4 },
              { 928, 10, -4 },
              { 282, 10, -4 },
              { -694, 10, -4 },
              { -1023, 10, -4 },
              { -378, 10, -4 },
              { 58, 10, -3 },
              { 693, 10, -4 },
              { -1776, 10, -4 },
              { -625, 10, -4 },
              { -9253, 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 "00003CC100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 283933, 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 { 25433, 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 {
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                  "12524768 44 18337678610724716463",
                  "12716758 59 17906171746035532087",
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                  "161256 15 18337963388431200493",
                  "16945 1 18192994820550269141",
                  "17990270 104 18411703179372140814",
                  "19021347 11 18047471402681384516",
                  "193761 8 18410013234490843437",
                  "19973954 147 18411700958900571945",
                  "20645477 70 18338230600534106455",
                  "20653091 64 18333731342374367056",
                  "20871998 184 18272363131683442543",
                  "20871998 22 18412553097708200423",
                  "21040471 1 17616252481352974524",
                  "21501502 16 18409450310380897041",
                  "23552423 10 18260269663471641861",
                  "23559900 14 17621600511187529462",
                  "241688 4 18122630452780606856",
                  "2748010 2 18408600379334249301",
                  "528862 383 18191862546653334009",
                  "7364860 26 18342744065083780908"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 21339, 10, -2 },
                  { 386, 10, -2 },
                  { 225, 10, -2 },
                  { 73, 10, -2 },
                  { 186, 10, -2 },
                  { 51, 10, -2 },
                  { 1, 10, -2 },
                  { -125, 10, -2 },
                  { -3, 10, -1 },
                  { -9, 10, -1 },
                  { 24, 10, -2 },
                  { -23, 10, -2 },
                  { -17, 10, -2 },
                  { 5, 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 { 430976, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1267, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              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 {
          "14",
          "1 -0.18",
          "10 0.49",
          "11 0.63",
          "12 0.15",
          "13 0.15",
          "14 0.5",
          "2 -0.18",
          "3 -0.65",
          "4 -0.57",
          "5 -0.62",
          "6 0.4",
          "7 0.18",
          "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 { 1, 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 {
          "5",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 3 4 11 anion",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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 1
    }
  }
}