PC-Compounds ::= {
  {
    id {
      id cid 9810996
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
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        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
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        39,
        40,
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        42,
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        44,
        45,
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        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27
      },
      aid2 {
        16,
        21,
        27,
        19,
        53,
        19,
        21,
        10,
        14,
        42,
        16,
        17,
        46,
        9,
        11,
        12,
        13,
        10,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        15,
        16,
        41,
        19,
        43,
        44,
        18,
        21,
        45,
        20,
        47,
        48,
        22,
        23,
        24,
        49,
        25,
        50,
        26,
        51,
        26,
        52,
        54,
        55,
        56,
        57
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 6,
        top 15,
        bottom 16,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 7,
        top 18,
        bottom 21,
        below 45,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
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          11,
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          22,
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          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
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          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
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          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
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              { -9131, 10, -4 },
              { -2623, 10, -4 },
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            y {
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              { -11931, 10, -4 },
              { 4102, 10, -4 }
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            z {
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              { -2629, 10, -4 }
            },
            data {
              {
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                  version "2.1",
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                  release "2009.12.11"
                },
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              {
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                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50803, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
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                  software "PubChem",
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                },
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                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                }
              },
              {
                urn {
                  label "Shape",
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 103718, 10, -2 }
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              {
                urn {
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3031, 10, -1 }
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        },
        data {
          {
            urn {
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              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
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          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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          }
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      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "14 0.33",
          "15 0.06",
          "16 0.57",
          "17 0.36",
          "18 0.14",
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          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.28",
          "3 -0.65",
          "4 -0.57",
          "42 0.36",
          "46 0.37",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.5",
          "54 0.15",
          "6 -0.9",
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      },
      {
        urn {
          label "Count",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 13, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
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          release "2012.11.26"
        },
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          "1 7 donor",
          "3 3 4 19 anion",
          "4 8 11 12 13 hydrophobe",
          "6 20 22 23 24 25 26 rings"
        }
      }
    },
    count {
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      atom-chiral 2,
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      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}