PC-Compounds ::= {
  {
    id {
      id cid 68841
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
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        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10
      },
      aid2 {
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        3,
        4,
        6,
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        17,
        18,
        11,
        19,
        11,
        9,
        15,
        16,
        10,
        11,
        12,
        13,
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      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 8,
        top 10,
        bottom 11,
        below 12,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          11,
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          15,
          16,
          17,
          18,
          19
        },
        conformers {
          {
            x {
              { 22312, 10, -4 },
              { 6719, 10, -4 },
              { 21908, 10, -4 },
              { 27394, 10, -4 },
              { -18827, 10, -4 },
              { 30294, 10, -4 },
              { -26867, 10, -4 },
              { -24558, 10, -4 },
              { -15655, 10, -4 },
              { -1492, 10, -4 },
              { -21229, 10, -4 },
              { -1569, 10, -3 },
              { -1362, 10, -4 },
              { 2547, 10, -4 },
              { -24927, 10, -4 },
              { -34057, 10, -4 },
              { 30327, 10, -4 },
              { 36942, 10, -4 },
              { -22244, 10, -4 }
            },
            y {
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              { 1779, 10, -4 },
              { -787, 10, -4 },
              { -1266, 10, -3 },
              { 16617, 10, -4 },
              { 13451, 10, -4 },
              { 7321, 10, -4 },
              { -1743, 10, -3 },
              { -6836, 10, -4 },
              { -9147, 10, -4 },
              { 6115, 10, -4 },
              { -6154, 10, -4 },
              { -9887, 10, -4 },
              { -18431, 10, -4 },
              { -18118, 10, -4 },
              { -1552, 10, -3 },
              { -654, 10, -4 },
              { -14846, 10, -4 },
              { 25038, 10, -4 }
            },
            z {
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              { 4023, 10, -4 },
              { -16227, 10, -4 },
              { 5504, 10, -4 },
              { 7898, 10, -4 },
              { 4296, 10, -4 },
              { -11182, 10, -4 },
              { 1076, 10, -4 },
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              { -383, 10, -4 },
              { 16086, 10, -4 },
              { -10849, 10, -4 },
              { 4262, 10, -4 },
              { -9086, 10, -4 },
              { 423, 10, -3 },
              { -21257, 10, -4 },
              { 4999, 10, -4 },
              { 4206, 10, -4 }
            },
            data {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00010CE900000001"
              },
              {
                urn {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  software "PubChem",
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                },
                value fval { 45767, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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                  "8030462 33 18260274078729839526"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  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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                },
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              {
                urn {
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                },
                value fval { 1203, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
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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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          "10 0.28",
          "11 0.66",
          "15 0.36",
          "16 0.36",
          "17 0.5",
          "18 0.5",
          "19 0.5",
          "2 -0.55",
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          "4 -0.77",
          "5 -0.65",
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      },
      {
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        },
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      {
        urn {
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          "1 5 acceptor",
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          "1 7 acceptor",
          "1 8 cation",
          "1 8 donor",
          "3 5 7 11 anion",
          "4 1 3 4 6 anion"
        }
      }
    },
    count {
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      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}