PC-Compounds ::= {
  {
    id {
      id cid 25201801
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        br,
        br,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8
      },
      aid2 {
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        10,
        8,
        11,
        6,
        7,
        11,
        10,
        12,
        9,
        13,
        9,
        10
      },
      order {
        single,
        single,
        single,
        triple,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { 16409, 10, -4 },
              { 16429, 10, -4 },
              { 27744, 10, -4 },
              { -38906, 10, -4 },
              { -13011, 10, -4 },
              { -6033, 10, -4 },
              { -604, 10, -3 },
              { 14886, 10, -4 },
              { 7909, 10, -4 },
              { 7915, 10, -4 },
              { -27301, 10, -4 },
              { -11536, 10, -4 },
              { -11549, 10, -4 }
            },
            y {
              { 29198, 10, -4 },
              { -2919, 10, -3 },
              { 7, 10, -4 },
              { -4, 10, -4 },
              { -5, 10, -4 },
              { -12084, 10, -4 },
              { 12077, 10, -4 },
              { 4, 10, -4 },
              { 12081, 10, -4 },
              { -12079, 10, -4 },
              { -4, 10, -4 },
              { -21476, 10, -4 },
              { 21466, 10, -4 }
            },
            z {
              { -2, 10, -4 },
              { 1, 10, -4 },
              { 4, 10, -4 },
              { 2, 10, -4 },
              { -1, 10, -4 },
              { -3, 10, -4 },
              { 1, 10, -4 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { -3, 10, -4 },
              { 0, 10, 0 },
              { -4, 10, -4 },
              { 3, 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 "01808C8900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 313116, 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 {
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                  "13380535 76 18052252096598204284",
                  "13380536 305 18338804523506047964",
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                  "14817 1 15161305761290520368",
                  "161256 15 18196372520376402582",
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                  "20511035 2 17898579932031370634",
                  "20588541 1 18334299759763172586",
                  "20645477 70 18409160009784547935",
                  "20871998 22 18053947242717377198",
                  "21040471 1 17978510067815642372",
                  "2334 1 17978511167210913793",
                  "23552423 10 18340766035159717535",
                  "241688 4 17906173953732917256",
                  "2748010 2 18048323528461277150",
                  "7364860 26 18411981364387993984",
                  "81228 2 17401764121003860480"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 22741, 10, -2 },
                  { 399, 10, -2 },
                  { 314, 10, -2 },
                  { 63, 10, -2 },
                  { 418, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
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                  { 0, 10, 0 },
                  { -5, 10, -2 },
                  { 0, 10, 0 },
                  { 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 { 4508, 10, -1 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1405, 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 {
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          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "10 0.11",
          "11 0.48",
          "12 0.15",
          "13 0.15",
          "2 -0.11",
          "3 -0.83",
          "4 -0.56",
          "5 0.07",
          "6 -0.15",
          "7 -0.15",
          "8 -0.17",
          "9 0.11"
        }
      },
      {
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          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 0, 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 1 hydrophobe",
          "1 2 hydrophobe",
          "1 4 acceptor",
          "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
    }
  }
}