PC-Compounds ::= {
  {
    id {
      id cid 5910
    },
    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,
        30,
        31
      },
      element {
        o,
        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,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        15
      },
      aid2 {
        8,
        10,
        10,
        11,
        14,
        15,
        13,
        14,
        6,
        7,
        8,
        16,
        9,
        10,
        17,
        11,
        18,
        19,
        20,
        21,
        12,
        22,
        23,
        13,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 8,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 10,
        bottom 9,
        below 17,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          units-angstroms
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        aid {
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          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31
        },
        conformers {
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              { 39011, 10, -4 },
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              { -2341, 10, -3 },
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              { -45337, 10, -4 },
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            y {
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              { -3091, 10, -4 },
              { -2031, 10, -3 },
              { -16459, 10, -4 },
              { -27273, 10, -4 }
            },
            z {
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              { 957, 10, -4 },
              { -8445, 10, -4 },
              { -16638, 10, -4 },
              { -17148, 10, -4 },
              { 11416, 10, -4 },
              { 20188, 10, -4 },
              { 18494, 10, -4 },
              { 6586, 10, -4 }
            },
            data {
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              {
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                  release "2012.01.18"
                },
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              {
                urn {
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                  software "PubChem",
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                },
                value fval { 25371, 10, -3 }
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              {
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                  software "PubChem",
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              },
              {
                urn {
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                  datatype doublevec,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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              {
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              {
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                  release "2012.01.18"
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              }
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        data {
          {
            urn {
              label "Conformer",
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              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            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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          "11 -0.33",
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          "15 0.26",
          "2 -0.57",
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      },
      {
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          release "2012.01.18"
        },
        value fval { 38, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 acceptor",
          "3 3 4 14 cation",
          "5 1 5 6 8 10 rings",
          "5 3 4 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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 2
    }
  }
}