PC-Compounds ::= {
  {
    id {
      id cid 12673
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        cl,
        cl,
        p,
        o,
        n,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
        3,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 16228, 10, -4 },
              { 15674, 10, -4 },
              { 5843, 10, -4 },
              { 8184, 10, -4 },
              { -996, 10, -3 },
              { -18159, 10, -4 },
              { -1781, 10, -3 },
              { -20118, 10, -4 },
              { -27709, 10, -4 },
              { -13037, 10, -4 },
              { -12708, 10, -4 },
              { -2756, 10, -3 },
              { -19375, 10, -4 }
            },
            y {
              { 14839, 10, -4 },
              { -16025, 10, -4 },
              { 167, 10, -4 },
              { 1198, 10, -4 },
              { 67, 10, -4 },
              { 11775, 10, -4 },
              { -1202, 10, -3 },
              { 1238, 10, -3 },
              { 11583, 10, -4 },
              { 20959, 10, -4 },
              { -20883, 10, -4 },
              { -11639, 10, -4 },
              { -13416, 10, -4 }
            },
            z {
              { -7557, 10, -4 },
              { -5328, 10, -4 },
              { 1581, 10, -4 },
              { 16426, 10, -4 },
              { -3679, 10, -4 },
              { -432, 10, -4 },
              { -101, 10, -3 },
              { 10326, 10, -4 },
              { -5794, 10, -4 },
              { -3459, 10, -4 },
              { -4888, 10, -4 },
              { -5993, 10, -4 },
              { 9738, 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 "0000318100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 43737, 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 {
                  "137420 1 14534040923184994416",
                  "16714656 1 17763189432924861374",
                  "20096714 4 18187367614354603365",
                  "21040471 1 18269826537125874225",
                  "22082395 3 17759813537064581270",
                  "23552423 10 18408604755758308847",
                  "24536 1 18337655473693597591",
                  "29004967 10 18118980095830717746",
                  "5084963 1 18127686024804973373",
                  "5943 1 11667334198185893320"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 1408, 10, -1 },
                  { 261, 10, -2 },
                  { 179, 10, -2 },
                  { 105, 10, -2 },
                  { 62, 10, -2 },
                  { 11, 10, -2 },
                  { 46, 10, -2 },
                  { -4, 10, -2 },
                  { -47, 10, -2 },
                  { -45, 10, -2 },
                  { -43, 10, -2 },
                  { -35, 10, -2 },
                  { -6, 10, -2 },
                  { -8, 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 { 221291, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1031, 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,
              3,
              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 {
          "7",
          "1 -0.32",
          "2 -0.32",
          "3 1.6",
          "4 -0.7",
          "5 -0.81",
          "6 0.27",
          "7 0.27"
        }
      },
      {
        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 {
          "1",
          "1 4 acceptor"
        }
      }
    },
    count {
      heavy-atom 7,
      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
    }
  }
}