PC-Compounds ::= {
  {
    id {
      id cid 6997371
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11
      },
      aid2 {
        5,
        29,
        5,
        6,
        7,
        9,
        4,
        6,
        8,
        12,
        5,
        10,
        11,
        13,
        14,
        15,
        8,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 5,
        top 6,
        bottom 7,
        below 9,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 4,
        top 8,
        bottom 6,
        below 12,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 2,
        below 13,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          8,
          9,
          10,
          11,
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29
        },
        conformers {
          {
            x {
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              { 12101, 10, -4 },
              { -4633, 10, -4 },
              { -12281, 10, -4 },
              { -486, 10, -4 },
              { 7501, 10, -4 },
              { 13526, 10, -4 },
              { 2504, 10, -4 },
              { 24762, 10, -4 },
              { -22771, 10, -4 },
              { -19734, 10, -4 },
              { -10746, 10, -4 },
              { -89, 10, -3 },
              { 4769, 10, -4 },
              { 14728, 10, -4 },
              { 23286, 10, -4 },
              { 12534, 10, -4 },
              { -386, 10, -3 },
              { 7151, 10, -4 },
              { 33197, 10, -4 },
              { 27424, 10, -4 },
              { 23548, 10, -4 },
              { -18219, 10, -4 },
              { -2747, 10, -3 },
              { -30635, 10, -4 },
              { -13302, 10, -4 },
              { -26632, 10, -4 },
              { -25779, 10, -4 },
              { 1024, 10, -4 }
            },
            y {
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              { -1682, 10, -4 },
              { 13007, 10, -4 },
              { -545, 10, -4 },
              { -10761, 10, -4 },
              { 9046, 10, -4 },
              { 6513, 10, -4 },
              { 17109, 10, -4 },
              { -9094, 10, -4 },
              { -3167, 10, -4 },
              { -674, 10, -4 },
              { 21019, 10, -4 },
              { -1692, 10, -3 },
              { 5043, 10, -4 },
              { 17178, 10, -4 },
              { 11502, 10, -4 },
              { 644, 10, -4 },
              { 1798, 10, -3 },
              { 26967, 10, -4 },
              { -2195, 10, -4 },
              { -16476, 10, -4 },
              { -14371, 10, -4 },
              { -3004, 10, -4 },
              { -12974, 10, -4 },
              { 4456, 10, -4 },
              { -399, 10, -4 },
              { 7825, 10, -4 },
              { -9783, 10, -4 },
              { -14991, 10, -4 }
            },
            z {
              { 9247, 10, -4 },
              { -2322, 10, -4 },
              { -3674, 10, -4 },
              { -1976, 10, -4 },
              { -167, 10, -3 },
              { -12236, 10, -4 },
              { 10719, 10, -4 },
              { 9342, 10, -4 },
              { -6108, 10, -4 },
              { -12878, 10, -4 },
              { 11556, 10, -4 },
              { -7902, 10, -4 },
              { -10746, 10, -4 },
              { -22053, 10, -4 },
              { -13548, 10, -4 },
              { 11196, 10, -4 },
              { 19874, 10, -4 },
              { 18165, 10, -4 },
              { 8005, 10, -4 },
              { -721, 10, -3 },
              { 153, 10, -3 },
              { -15627, 10, -4 },
              { -22834, 10, -4 },
              { -11557, 10, -4 },
              { -12706, 10, -4 },
              { 20383, 10, -4 },
              { 1222, 10, -3 },
              { 12501, 10, -4 },
              { 1754, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "006AC57B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 571984, 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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                  "137420 1 10948054547524382020",
                  "16945 1 18411422782606294894",
                  "21040471 1 18045205292163094301",
                  "21922407 69 16629125570673348267",
                  "241688 4 18201714033478407465",
                  "29004967 10 17968109615524360728",
                  "369184 2 17487616330111577918",
                  "5084963 1 18336265755526294575",
                  "528886 8 17895483505165725293",
                  "54276843 12 18194147172901997687",
                  "68250623 7 17489869349384849164"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 22051, 10, -2 },
                  { 255, 10, -2 },
                  { 162, 10, -2 },
                  { 132, 10, -2 },
                  { 15, 10, -2 },
                  { 13, 10, -2 },
                  { 2, 10, -2 },
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                  { -29, 10, -2 },
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                  { 28, 10, -2 },
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                  { 4, 10, -2 }
                }
              },
              {
                urn {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 463596, 10, -3 }
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              {
                urn {
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1306, 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 "2010.07.16"
            },
            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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          "29 0.4",
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        }
      },
      {
        urn {
          label "Count",
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          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",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 1 donor",
          "3 4 10 11 hydrophobe",
          "7 2 3 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}