PC-Compounds ::= {
  {
    id {
      id cid 10235
    },
    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
      },
      element {
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14
      },
      aid2 {
        12,
        7,
        10,
        12,
        8,
        9,
        25,
        6,
        7,
        8,
        15,
        6,
        9,
        10,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        11,
        13,
        26,
        14,
        14,
        27,
        28
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 6,
        top 8,
        bottom 7,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 6,
        top 10,
        bottom 9,
        below 16,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          6,
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          8,
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          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28
        },
        conformers {
          {
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              { 18336, 10, -4 },
              { 11718, 10, -4 },
              { 18572, 10, -4 },
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              { 25749, 10, -4 },
              { 19492, 10, -4 },
              { -2698, 10, -4 },
              { -12118, 10, -4 },
              { -19205, 10, -4 },
              { -25692, 10, -4 },
              { -29304, 10, -4 },
              { 23572, 10, -4 },
              { 12017, 10, -4 },
              { 13422, 10, -4 },
              { 28899, 10, -4 },
              { 322, 10, -4 },
              { 2979, 10, -4 },
              { 25238, 10, -4 },
              { 3638, 10, -3 },
              { 29611, 10, -4 },
              { 14644, 10, -4 },
              { 26169, 10, -4 },
              { -9755, 10, -4 },
              { -32925, 10, -4 },
              { -395, 10, -2 }
            },
            y {
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              { 188, 10, -3 },
              { -11482, 10, -4 },
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              { -15789, 10, -4 },
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              { -919, 10, -3 },
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              { 1659, 10, -4 },
              { -19468, 10, -4 },
              { 21496, 10, -4 },
              { -173, 10, -4 },
              { 4187, 10, -4 },
              { -20917, 10, -4 },
              { -23174, 10, -4 },
              { -18354, 10, -4 },
              { -7405, 10, -4 },
              { 17789, 10, -4 },
              { 21913, 10, -4 },
              { 3488, 10, -4 },
              { 28387, 10, -4 },
              { 22409, 10, -4 },
              { -11, 10, -2 }
            },
            z {
              { 2785, 10, -4 },
              { -1633, 10, -4 },
              { 15016, 10, -4 },
              { -6112, 10, -4 },
              { -6095, 10, -4 },
              { -14413, 10, -4 },
              { -4085, 10, -4 },
              { 7213, 10, -4 },
              { 7078, 10, -4 },
              { -3216, 10, -4 },
              { -2003, 10, -4 },
              { 1412, 10, -4 },
              { 1139, 10, -4 },
              { 2914, 10, -4 },
              { -11513, 10, -4 },
              { -11785, 10, -4 },
              { -23989, 10, -4 },
              { -16716, 10, -4 },
              { -13179, 10, -4 },
              { 3995, 10, -4 },
              { 13274, 10, -4 },
              { 5195, 10, -4 },
              { 4862, 10, -4 },
              { 13133, 10, -4 },
              { 23217, 10, -4 },
              { -3116, 10, -4 },
              { 2134, 10, -4 },
              { 5329, 10, -4 }
            },
            data {
              {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000027FB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 276782, 10, -4 }
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              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
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                  release "2012.01.18"
                },
                value fval { 31993, 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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                  "232386 152 18334295323367937022",
                  "2334 1 18266745855805254935",
                  "23388829 49 17765985486989556743",
                  "23419403 2 17329090087764386493",
                  "23552423 10 18042979837736890069",
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                  "2748010 2 18340211889857494231",
                  "5084963 1 18270972236615537205",
                  "5337951 7 17916311545414688772",
                  "53812653 166 18125721179982213153",
                  "7364860 26 18412269466868929900"
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 3, 10, -2 },
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                  { -9, 10, -2 },
                  { 2, 10, -1 }
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              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 589542, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  release "2012.01.18"
                },
                value fval { 1423, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
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              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
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              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            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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          "14 -0.14",
          "2 -0.47",
          "25 0.36",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "3 -0.9",
          "5 0.14",
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      },
      {
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          release "2012.01.18"
        },
        value fval { 1, 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 {
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          "1 3 cation",
          "1 3 donor",
          "6 2 10 11 12 13 14 rings",
          "6 2 4 5 6 7 10 rings",
          "6 3 4 5 6 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      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
    }
  }
}