PC-Compounds ::= {
  {
    id {
      id cid 6999077
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        8,
        8,
        8
      },
      aid2 {
        7,
        18,
        7,
        6,
        8,
        12,
        5,
        13,
        14,
        6,
        7,
        9,
        10,
        11,
        15,
        16,
        17
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 7,
        bottom 6,
        below 9,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { -10332, 10, -4 },
              { -18994, 10, -4 },
              { 17688, 10, -4 },
              { -12449, 10, -4 },
              { -4467, 10, -4 },
              { 9643, 10, -4 },
              { -12052, 10, -4 },
              { 30963, 10, -4 },
              { -4091, 10, -4 },
              { 14491, 10, -4 },
              { 899, 10, -3 },
              { 13137, 10, -4 },
              { -12649, 10, -4 },
              { -794, 10, -3 },
              { 3051, 10, -3 },
              { 3683, 10, -3 },
              { 36314, 10, -4 },
              { -15251, 10, -4 }
            },
            y {
              { -16358, 10, -4 },
              { -5187, 10, -4 },
              { -382, 10, -3 },
              { 18495, 10, -4 },
              { 6703, 10, -4 },
              { 8027, 10, -4 },
              { -5259, 10, -4 },
              { -2601, 10, -4 },
              { 5861, 10, -4 },
              { 16925, 10, -4 },
              { 9396, 10, -4 },
              { -12118, 10, -4 },
              { 19814, 10, -4 },
              { 26822, 10, -4 },
              { -1725, 10, -4 },
              { -11522, 10, -4 },
              { 604, 10, -3 },
              { -24058, 10, -4 }
            },
            z {
              { 7149, 10, -4 },
              { -10599, 10, -4 },
              { 2021, 10, -4 },
              { 1662, 10, -4 },
              { 4982, 10, -4 },
              { -883, 10, -4 },
              { -519, 10, -4 },
              { -3811, 10, -4 },
              { 15907, 10, -4 },
              { 3329, 10, -4 },
              { -1176, 10, -3 },
              { -1767, 10, -4 },
              { -8449, 10, -4 },
              { 5444, 10, -4 },
              { -14716, 10, -4 },
              { -1405, 10, -4 },
              { 26, 10, -3 },
              { 3578, 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 "006ACC2500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 49768, 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 { 35579, 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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                  "15310529 11 16008742515742943610",
                  "16714656 1 18338521841443060521",
                  "21040471 1 18051974718951741856",
                  "23552423 10 18261395602191413212",
                  "24536 1 18335136539841337328",
                  "29004967 10 18051975015177670473"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14294, 10, -2 },
                  { 33, 10, -1 },
                  { 147, 10, -2 },
                  { 8, 10, -1 },
                  { 304, 10, -2 },
                  { 25, 10, -2 },
                  { -8, 10, -2 },
                  { -61, 10, -2 },
                  { -65, 10, -2 },
                  { -8, 10, -1 },
                  { 22, 10, -2 },
                  { -24, 10, -2 },
                  { -14, 10, -2 },
                  { -3, 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 { 260867, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 914, 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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              12,
              9,
              8,
              4,
              5,
              13,
              2,
              11,
              6,
              10,
              3,
              7
            }
          }
        }
      }
    },
    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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          "12 0.36",
          "13 0.36",
          "14 0.36",
          "18 0.5",
          "2 -0.57",
          "3 -0.9",
          "4 -0.99",
          "5 0.33",
          "6 0.27",
          "7 0.66",
          "8 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 { 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "3 1 2 7 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}