PC-Compounds ::= {
  {
    id {
      id cid 122331
    },
    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 {
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15
      },
      aid2 {
        2,
        3,
        8,
        9,
        10,
        11,
        12,
        22,
        13,
        23,
        14,
        24,
        15,
        25,
        26,
        11,
        12,
        16,
        13,
        17,
        14,
        18,
        15,
        19,
        15,
        20,
        21
      },
      order {
        single,
        single,
        single,
        double,
        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 10,
        above 2,
        top 12,
        bottom 11,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 3,
        top 10,
        bottom 13,
        below 17,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 4,
        top 10,
        bottom 14,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 5,
        top 11,
        bottom 15,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 6,
        top 15,
        bottom 12,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 7,
        top 14,
        bottom 13,
        below 21,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          6,
          7,
          8,
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          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26
        },
        conformers {
          {
            x {
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              { 18124, 10, -4 },
              { 11359, 10, -4 },
              { -5518, 10, -4 },
              { -9492, 10, -4 },
              { -25818, 10, -4 },
              { -323, 10, -2 },
              { 35378, 10, -4 },
              { 2821, 10, -3 },
              { 4488, 10, -4 },
              { 3912, 10, -4 },
              { -4617, 10, -4 },
              { -1026, 10, -3 },
              { -18756, 10, -4 },
              { -18776, 10, -4 },
              { 2559, 10, -4 },
              { 9465, 10, -4 },
              { -267, 10, -4 },
              { -15133, 10, -4 },
              { -24356, 10, -4 },
              { -15516, 10, -4 },
              { -9476, 10, -4 },
              { -4297, 10, -4 },
              { -25657, 10, -4 },
              { -3223, 10, -3 },
              { 39699, 10, -4 }
            },
            y {
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              { -27333, 10, -4 },
              { 28002, 10, -4 },
              { -16027, 10, -4 },
              { 10746, 10, -4 },
              { 8832, 10, -4 },
              { -657, 10, -3 },
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              { -14245, 10, -4 },
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              { -7479, 10, -4 },
              { 15125, 10, -4 },
              { -15656, 10, -4 },
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              { -9913, 10, -4 },
              { 7243, 10, -4 },
              { -26497, 10, -4 },
              { 33121, 10, -4 },
              { -25372, 10, -4 },
              { 20171, 10, -4 },
              { 1621, 10, -3 }
            },
            z {
              { 4271, 10, -4 },
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              { 5237, 10, -4 },
              { -7183, 10, -4 },
              { -787, 10, -4 },
              { 969, 10, -3 },
              { 3369, 10, -4 },
              { -3295, 10, -4 },
              { 17009, 10, -4 },
              { -10352, 10, -4 },
              { -7038, 10, -4 },
              { -148, 10, -3 },
              { -5557, 10, -4 },
              { -296, 10, -4 },
              { 3902, 10, -4 },
              { -20983, 10, -4 },
              { -14452, 10, -4 },
              { 8484, 10, -4 },
              { -15381, 10, -4 },
              { -9638, 10, -4 },
              { 14312, 10, -4 },
              { -16026, 10, -4 },
              { -722, 10, -3 },
              { 7001, 10, -4 },
              { 5766, 10, -4 },
              { 1511, 10, -4 }
            },
            data {
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                  software "PubChem",
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                  release "2009.12.11"
                },
                value sval "0001DDDB00000001"
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              {
                urn {
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                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 253397, 10, -4 }
              },
              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 6113, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              {
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                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 541049, 10, -3 }
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              {
                urn {
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                  release "2012.11.26"
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                value fval { 155, 10, 0 }
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          }
        },
        data {
          {
            urn {
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
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              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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      },
      {
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      {
        urn {
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          datatype stringlist,
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          release "2012.11.26"
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        value slist {
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          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 9 acceptor",
          "5 1 2 3 10 11 rings",
          "6 10 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}