PC-Compounds ::= {
  {
    id {
      id cid 24998
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        cl,
        cl,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8
      },
      aid2 {
        5,
        6,
        5,
        7,
        7,
        6,
        9,
        10,
        11,
        8,
        12,
        13,
        14
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 3,
        bottom 6,
        below 9,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 21224, 10, -4 },
              { 16979, 10, -4 },
              { -3246, 10, -4 },
              { -16049, 10, -4 },
              { 8301, 10, -4 },
              { 12849, 10, -4 },
              { -14615, 10, -4 },
              { -25443, 10, -4 },
              { 5855, 10, -4 },
              { 21818, 10, -4 },
              { 5354, 10, -4 },
              { -34574, 10, -4 },
              { -22431, 10, -4 },
              { -27515, 10, -4 }
            },
            y {
              { 16001, 10, -4 },
              { -15711, 10, -4 },
              { 6904, 10, -4 },
              { -6812, 10, -4 },
              { 5342, 10, -4 },
              { -9229, 10, -4 },
              { 341, 10, -4 },
              { 3165, 10, -4 },
              { 8952, 10, -4 },
              { -10175, 10, -4 },
              { -15957, 10, -4 },
              { -2064, 10, -4 },
              { -449, 10, -4 },
              { 13892, 10, -4 }
            },
            z {
              { 689, 10, -4 },
              { 10076, 10, -4 },
              { 2919, 10, -4 },
              { -10585, 10, -4 },
              { -5511, 10, -4 },
              { -6025, 10, -4 },
              { -765, 10, -4 },
              { 9202, 10, -4 },
              { -15559, 10, -4 },
              { -12239, 10, -4 },
              { -10213, 10, -4 },
              { 6215, 10, -4 },
              { 19067, 10, -4 },
              { 9491, 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 "000061A600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 80652, 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 {
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                  "20711978 78 18187931633749580651",
                  "21040471 1 18123477334695964484",
                  "23552333 60 18343028769685838512",
                  "23552423 10 18411419531136632325",
                  "23552449 11 18335416820711553826",
                  "24536 1 17561360660527053717",
                  "29004967 10 17822017505452118797"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 158, 10, -2 },
                  { 105, 10, -2 },
                  { 143, 10, -2 },
                  { 8, 10, -2 },
                  { -1, 10, -2 },
                  { -25, 10, -2 },
                  { 72, 10, -2 },
                  { -145, 10, -2 },
                  { 31, 10, -2 },
                  { 17, 10, -2 },
                  { 24, 10, -2 },
                  { -32, 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 { 271419, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1045, 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 "2012.02.08"
            },
            value ivec {
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              8,
              12,
              6,
              4,
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              16,
              10,
              14,
              18,
              17,
              7,
              13,
              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 {
          "8",
          "1 -0.29",
          "2 -0.29",
          "3 -0.43",
          "4 -0.57",
          "5 0.57",
          "6 0.29",
          "7 0.66",
          "8 0.06"
        }
      },
      {
        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 {
          "1",
          "1 4 acceptor"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}