PC-Compounds ::= {
  {
    id {
      id cid 94176
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8
      },
      aid2 {
        5,
        14,
        6,
        15,
        7,
        16,
        8,
        6,
        7,
        9,
        8,
        10,
        11,
        12,
        13
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 9,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 2,
        top 8,
        bottom 5,
        below 10,
        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
        },
        conformers {
          {
            x {
              { -6659, 10, -4 },
              { 15267, 10, -4 },
              { -29289, 10, -4 },
              { 23598, 10, -4 },
              { -711, 10, -3 },
              { 7135, 10, -4 },
              { -16466, 10, -4 },
              { 13523, 10, -4 },
              { -11234, 10, -4 },
              { 7064, 10, -4 },
              { -1314, 10, -3 },
              { -17546, 10, -4 },
              { 8761, 10, -4 },
              { -645, 10, -4 },
              { 23822, 10, -4 },
              { -28117, 10, -4 }
            },
            y {
              { -7362, 10, -4 },
              { -14036, 10, -4 },
              { 3581, 10, -4 },
              { 9778, 10, -4 },
              { -518, 10, -3 },
              { -2936, 10, -4 },
              { 6501, 10, -4 },
              { 9654, 10, -4 },
              { -14389, 10, -4 },
              { -2078, 10, -4 },
              { 1579, 10, -3 },
              { 8138, 10, -4 },
              { 19145, 10, -4 },
              { -14836, 10, -4 },
              { -12934, 10, -4 },
              { 2086, 10, -4 }
            },
            z {
              { -12277, 10, -4 },
              { 3465, 10, -4 },
              { -674, 10, -4 },
              { -5566, 10, -4 },
              { 1849, 10, -4 },
              { 6963, 10, -4 },
              { 4801, 10, -4 },
              { 144, 10, -3 },
              { 614, 10, -3 },
              { 17886, 10, -4 },
              { 86, 10, -4 },
              { 1556, 10, -3 },
              { 4418, 10, -4 },
              { -13879, 10, -4 },
              { 7956, 10, -4 },
              { -10212, 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 "00016FE000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 80234, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35548, 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 {
                  "10857977 72 14923952262262997993",
                  "137420 1 13373503784543197418",
                  "14390081 3 18411138073445675641",
                  "16714656 1 17775290507787460945",
                  "20096714 4 18410575119102081648",
                  "21040471 1 18341608256507746234",
                  "24536 1 18189034512573525658",
                  "29004967 10 18043245747731112090",
                  "5084963 1 18198898124302129217"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 14116, 10, -2 },
                  { 314, 10, -2 },
                  { 119, 10, -2 },
                  { 88, 10, -2 },
                  { 109, 10, -2 },
                  { 12, 10, -2 },
                  { -13, 10, -2 },
                  { -91, 10, -2 },
                  { -22, 10, -2 },
                  { -51, 10, -2 },
                  { 0, 10, 0 },
                  { 1, 10, -2 },
                  { 1, 10, -1 },
                  { -33, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 26087, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 883, 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 "2010.05.05"
            },
            value ivec {
              1,
              8,
              3,
              4,
              5,
              7,
              2,
              6,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.68",
          "13 0.06",
          "14 0.4",
          "15 0.4",
          "16 0.4",
          "2 -0.68",
          "3 -0.68",
          "4 -0.57",
          "5 0.28",
          "6 0.34",
          "7 0.28",
          "8 0.45"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        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 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}