PC-Compounds ::= {
  {
    id {
      id cid 43833349
    },
    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 {
        s,
        o,
        o,
        o,
        o,
        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,
        3,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        3,
        4,
        5,
        13,
        12,
        31,
        7,
        9,
        12,
        13,
        8,
        14,
        15,
        10,
        11,
        16,
        10,
        17,
        18,
        19,
        20,
        12,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30
      },
      order {
        single,
        double,
        double,
        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,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 9,
        bottom 12,
        below 13,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 11,
        bottom 10,
        below 16,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
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          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31
        },
        conformers {
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              { -35573, 10, -4 },
              { -25305, 10, -4 },
              { -25935, 10, -4 },
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              { -1572, 10, -4 },
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              { 20598, 10, -4 },
              { 25872, 10, -4 },
              { 21455, 10, -4 },
              { -10279, 10, -4 },
              { -10919, 10, -4 },
              { 13759, 10, -4 },
              { 30307, 10, -4 },
              { 18296, 10, -4 },
              { 10706, 10, -4 },
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              { 27306, 10, -4 },
              { -36368, 10, -4 }
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            y {
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              { 695, 10, -4 },
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              { -4262, 10, -4 },
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              { -19214, 10, -4 },
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              { -5209, 10, -4 },
              { 2824, 10, -3 },
              { 25928, 10, -4 },
              { 2603, 10, -3 },
              { 15476, 10, -4 }
            },
            z {
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              { 5511, 10, -4 },
              { 10487, 10, -4 },
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              { -12091, 10, -4 },
              { 836, 10, -4 },
              { 5153, 10, -4 },
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              { -22874, 10, -4 },
              { 7599, 10, -4 },
              { -9488, 10, -4 },
              { 9683, 10, -4 },
              { 179, 10, -2 },
              { 26539, 10, -4 },
              { 21495, 10, -4 },
              { 23247, 10, -4 },
              { 9881, 10, -4 },
              { -7211, 10, -4 },
              { 4192, 10, -4 },
              { 12279, 10, -4 }
            },
            data {
              {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "029CD80500000001"
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              {
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                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 533204, 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 { 35583, 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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                  "5084963 1 18202283627762137784",
                  "528886 8 17822308863269936070",
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                  "68250623 7 17630588219278514950",
                  "74978 22 18272371941009331157",
                  "81228 2 17757844702797815859"
                }
              },
              {
                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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                  { 19, 10, -2 },
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                  { 23, 10, -2 }
                }
              },
              {
                urn {
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                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
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              {
                urn {
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                  release "2012.01.18"
                },
                value fval { 1693, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
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            },
            value fval { 6, 10, -1 }
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          {
            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 {
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          "6 0.06"
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      },
      {
        urn {
          label "Count",
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          release "2012.01.18"
        },
        value fval { 28, 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 {
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          "1 4 acceptor",
          "1 5 acceptor",
          "3 7 14 15 hydrophobe",
          "4 1 3 4 5 anion",
          "7 6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}