PC-Compounds ::= {
  {
    id {
      id cid 10050
    },
    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
      },
      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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11
      },
      aid2 {
        8,
        3,
        4,
        9,
        10,
        5,
        8,
        11,
        6,
        7,
        12,
        6,
        13,
        14,
        15,
        16,
        8,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27
      },
      order {
        double,
        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 3,
        above 2,
        top 8,
        bottom 5,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 2,
        top 6,
        bottom 7,
        below 12,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27
        },
        conformers {
          {
            x {
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              { 969, 10, -3 },
              { -2121, 10, -4 },
              { 598, 10, -3 },
              { -177, 10, -4 },
              { 5626, 10, -4 },
              { -8632, 10, -4 },
              { -13693, 10, -4 },
              { 9103, 10, -4 },
              { 23671, 10, -4 },
              { -4229, 10, -4 },
              { 12654, 10, -4 },
              { -9615, 10, -4 },
              { 6775, 10, -4 },
              { 15668, 10, -4 },
              { -564, 10, -4 },
              { -141, 10, -2 },
              { -9273, 10, -4 },
              { 1185, 10, -3 },
              { -766, 10, -4 },
              { 16144, 10, -4 },
              { 2532, 10, -3 },
              { 25399, 10, -4 },
              { 3144, 10, -3 },
              { 4502, 10, -4 },
              { -6165, 10, -4 },
              { -12872, 10, -4 }
            },
            y {
              { 3749, 10, -4 },
              { 2807, 10, -4 },
              { 5267, 10, -4 },
              { -12183, 10, -4 },
              { -5491, 10, -4 },
              { -17427, 10, -4 },
              { -11907, 10, -4 },
              { -288, 10, -4 },
              { 10944, 10, -4 },
              { 5227, 10, -4 },
              { 19304, 10, -4 },
              { -17944, 10, -4 },
              { -8249, 10, -4 },
              { -2262, 10, -4 },
              { -19928, 10, -4 },
              { -26397, 10, -4 },
              { -2108, 10, -3 },
              { -9561, 10, -4 },
              { 214, 10, -2 },
              { 11158, 10, -4 },
              { 6882, 10, -4 },
              { 299, 10, -4 },
              { 15926, 10, -4 },
              { 1597, 10, -4 },
              { 22881, 10, -4 },
              { 26304, 10, -4 },
              { 19746, 10, -4 }
            },
            z {
              { -2628, 10, -4 },
              { -4136, 10, -4 },
              { 5654, 10, -4 },
              { -5904, 10, -4 },
              { 16587, 10, -4 },
              { 8677, 10, -4 },
              { -11028, 10, -4 },
              { -2712, 10, -4 },
              { -17211, 10, -4 },
              { 191, 10, -3 },
              { 10792, 10, -4 },
              { -1236, 10, -3 },
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              { 2441, 10, -3 },
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              { 9753, 10, -4 },
              { -8728, 10, -4 },
              { -21674, 10, -4 },
              { -15396, 10, -4 },
              { -21911, 10, -4 },
              { -24562, 10, -4 },
              { 11518, 10, -4 },
              { 354, 10, -3 },
              { -4918, 10, -4 },
              { 16338, 10, -4 },
              { 2597, 10, -4 },
              { 17511, 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 "0000274200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 455786, 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 { 15223, 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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                  "13024252 1 14570147291698196268",
                  "137420 1 16088350305799698574",
                  "15557651 10 18045471300793942356",
                  "16945 1 18261940895296819446",
                  "241688 4 17609785197097908136",
                  "29004967 10 17313658235672502587",
                  "369184 2 18057887029550675624",
                  "5084963 1 18189075143011579548",
                  "528886 8 17846494854895157445",
                  "68250623 7 17906745699790163330"
                }
              },
              {
                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 },
                  { 205, 10, -2 },
                  { 172, 10, -2 },
                  { 153, 10, -2 },
                  { 4, 10, -2 },
                  { 3, 10, -2 },
                  { 1, 10, -2 },
                  { 43, 10, -2 },
                  { 36, 10, -2 },
                  { 2, 10, -2 },
                  { -31, 10, -2 },
                  { -12, 10, -2 },
                  { 6, 10, -2 },
                  { -3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 469972, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1313, 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 {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "4",
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          "3 0.06",
          "7 0.06",
          "8 0.45"
        }
      },
      {
        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 { 8, 10, -1 }
      },
      {
        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 {
          "3",
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          "3 2 9 10 hydrophobe",
          "7 2 3 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}