PC-Compounds ::= {
  {
    id {
      id cid 440968
    },
    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
      },
      element {
        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,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10
      },
      aid2 {
        2,
        3,
        7,
        8,
        4,
        5,
        11,
        4,
        6,
        12,
        13,
        14,
        9,
        15,
        16,
        9,
        10,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 1,
        top 5,
        bottom 4,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 1,
        top 4,
        bottom 6,
        below 12,
        parity clockwise,
        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,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26
        },
        conformers {
          {
            x {
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              { -8716, 10, -4 },
              { 976, 10, -4 },
              { -454, 10, -3 },
              { 3013, 10, -4 },
              { 14176, 10, -4 },
              { -24385, 10, -4 },
              { -9573, 10, -4 },
              { 14909, 10, -4 },
              { 25274, 10, -4 },
              { -17596, 10, -4 },
              { 824, 10, -4 },
              { 2906, 10, -4 },
              { -1259, 10, -3 },
              { 191, 10, -4 },
              { 5728, 10, -4 },
              { -32716, 10, -4 },
              { -24585, 10, -4 },
              { -26704, 10, -4 },
              { -9733, 10, -4 },
              { -1787, 10, -3 },
              { -428, 10, -4 },
              { 24033, 10, -4 },
              { 27848, 10, -4 },
              { 2228, 10, -3 },
              { 34297, 10, -4 }
            },
            y {
              { -3452, 10, -4 },
              { 11256, 10, -4 },
              { -6847, 10, -4 },
              { 4778, 10, -4 },
              { 18049, 10, -4 },
              { -3422, 10, -4 },
              { -9385, 10, -4 },
              { -6351, 10, -4 },
              { 8735, 10, -4 },
              { -13362, 10, -4 },
              { 17643, 10, -4 },
              { -16753, 10, -4 },
              { 1034, 10, -3 },
              { 2236, 10, -4 },
              { 20669, 10, -4 },
              { 27321, 10, -4 },
              { -4986, 10, -4 },
              { -20202, 10, -4 },
              { -7968, 10, -4 },
              { -17161, 10, -4 },
              { -1966, 10, -4 },
              { -2617, 10, -4 },
              { 12106, 10, -4 },
              { -15706, 10, -4 },
              { -22624, 10, -4 },
              { -9624, 10, -4 }
            },
            z {
              { 234, 10, -3 },
              { -2359, 10, -4 },
              { -701, 10, -3 },
              { -15955, 10, -4 },
              { 4928, 10, -4 },
              { -714, 10, -4 },
              { -2213, 10, -4 },
              { 17134, 10, -4 },
              { 5021, 10, -4 },
              { -1172, 10, -4 },
              { -2822, 10, -4 },
              { -11661, 10, -4 },
              { -21773, 10, -4 },
              { -22911, 10, -4 },
              { 1518, 10, -3 },
              { -237, 10, -4 },
              { 3397, 10, -4 },
              { -429, 10, -4 },
              { -12793, 10, -4 },
              { 18978, 10, -4 },
              { 22809, 10, -4 },
              { 21771, 10, -4 },
              { 983, 10, -3 },
              { -11549, 10, -4 },
              { 3834, 10, -4 },
              { 3777, 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 "0006BA8800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 331255, 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 { 10148, 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 17752218192591969182",
                  "137420 1 11046407267009255197",
                  "16945 1 18125995211859591141",
                  "21040471 1 17116064245072923020",
                  "21922407 69 17416427534526559507",
                  "29004967 10 18339916138150996161",
                  "369184 2 18128526060188818994",
                  "5084963 1 17822566093150895070",
                  "68250623 7 18413390921220721021"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 26, 10, -1 },
                  { 155, 10, -2 },
                  { 128, 10, -2 },
                  { 48, 10, -2 },
                  { 42, 10, -2 },
                  { 9, 10, -2 },
                  { -128, 10, -2 },
                  { 3, 10, -2 },
                  { 3, 10, -1 },
                  { 13, 10, -2 },
                  { -37, 10, -2 },
                  { -3, 10, -2 },
                  { 26, 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 { 431097, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1192, 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 {
          "6",
          "10 0.14",
          "23 0.15",
          "3 0.12",
          "5 0.14",
          "6 -0.25",
          "9 -0.29"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 6, 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 {
          "2",
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          "7 1 2 3 4 5 6 9 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      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 1
    }
  }
}