PC-Compounds ::= {
  {
    id {
      id cid 128
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
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        16,
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      element {
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        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
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      },
      aid2 {
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        11,
        6,
        10,
        9,
        10,
        17,
        7,
        9,
        12,
        8,
        13,
        14,
        11,
        15,
        16,
        18
      },
      order {
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        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 7,
        bottom 9,
        below 12,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          11,
          12,
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          14,
          15,
          16,
          17,
          18,
          19
        },
        conformers {
          {
            x {
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              { 39533, 10, -4 },
              { 2961, 10, -3 },
              { -12202, 10, -4 },
              { -29279, 10, -4 },
              { -9228, 10, -4 },
              { 3903, 10, -4 },
              { 15904, 10, -4 },
              { -20984, 10, -4 },
              { -23612, 10, -4 },
              { 2881, 10, -3 },
              { -9033, 10, -4 },
              { 3395, 10, -4 },
              { 5351, 10, -4 },
              { 16723, 10, -4 },
              { 14792, 10, -4 },
              { -38125, 10, -4 },
              { -29055, 10, -4 },
              { 47859, 10, -4 }
            },
            y {
              { 19191, 10, -4 },
              { -6741, 10, -4 },
              { 10921, 10, -4 },
              { -14753, 10, -4 },
              { -1456, 10, -4 },
              { -11, 10, -2 },
              { 3838, 10, -4 },
              { -4308, 10, -4 },
              { 7207, 10, -4 },
              { -13634, 10, -4 },
              { 835, 10, -4 },
              { -1198, 10, -4 },
              { 3646, 10, -4 },
              { 14371, 10, -4 },
              { -3842, 10, -4 },
              { -14771, 10, -4 },
              { 955, 10, -4 },
              { -21779, 10, -4 },
              { -3202, 10, -4 }
            },
            z {
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              { -7941, 10, -4 },
              { 1001, 10, -4 },
              { -506, 10, -3 },
              { 6058, 10, -4 },
              { 161, 10, -4 },
              { 4836, 10, -4 },
              { 1406, 10, -4 },
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              { -1043, 10, -4 },
              { 17012, 10, -4 },
              { -10812, 10, -4 },
              { 2901, 10, -4 },
              { 15749, 10, -4 },
              { 179, 10, -3 },
              { -9371, 10, -4 },
              { -9851, 10, -4 },
              { -1464, 10, -4 }
            },
            data {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000008000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 135388, 10, -4 }
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              {
                urn {
                  label "Feature",
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                  version "2.1",
                  software "PubChem",
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                  release "2012.01.18"
                },
                value fval { 30504, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "12897270 3 18340767147313517522",
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                  "14144814 61 18334012774670254610",
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                  "9939556 21 18408044000733265396"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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              },
              {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
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                  release "2012.01.18"
                },
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              {
                urn {
                  label "Shape",
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                  release "2012.01.18"
                },
                value fval { 1166, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            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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          "11 0.66",
          "17 0.37",
          "18 0.06",
          "19 0.5",
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        }
      },
      {
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        },
        value fval { 34, 10, -1 }
      },
      {
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          source "openeye.com",
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        },
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          "1 5 donor",
          "3 2 3 11 anion",
          "5 4 5 6 9 10 rings"
        }
      }
    },
    count {
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      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}