PC-Compounds ::= {
  {
    id {
      id cid 12035
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
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        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        9,
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        10,
        10
      },
      aid2 {
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        8,
        19,
        8,
        9,
        6,
        9,
        14,
        7,
        8,
        11,
        12,
        13,
        10,
        15,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 8,
        below 11,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
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          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19
        },
        conformers {
          {
            x {
              { -1408, 10, -3 },
              { -13703, 10, -4 },
              { -26361, 10, -4 },
              { 23902, 10, -4 },
              { 732, 10, -3 },
              { -4109, 10, -4 },
              { -7835, 10, -4 },
              { -1591, 10, -3 },
              { 20401, 10, -4 },
              { 30374, 10, -4 },
              { -1235, 10, -4 },
              { 842, 10, -4 },
              { -15662, 10, -4 },
              { 5623, 10, -4 },
              { 40468, 10, -4 },
              { 29812, 10, -4 },
              { 28275, 10, -4 },
              { -25265, 10, -4 },
              { -21411, 10, -4 }
            },
            y {
              { 21982, 10, -4 },
              { -15653, 10, -4 },
              { -8563, 10, -4 },
              { 147, 10, -3 },
              { -1767, 10, -4 },
              { 695, 10, -4 },
              { 15538, 10, -4 },
              { -8129, 10, -4 },
              { -1164, 10, -4 },
              { -4408, 10, -4 },
              { -2376, 10, -4 },
              { 21575, 10, -4 },
              { 17234, 10, -4 },
              { -393, 10, -3 },
              { -2028, 10, -4 },
              { -15059, 10, -4 },
              { 1477, 10, -4 },
              { 14597, 10, -4 },
              { -21315, 10, -4 }
            },
            z {
              { -1044, 10, -3 },
              { -973, 10, -3 },
              { 7693, 10, -4 },
              { 12616, 10, -4 },
              { -3405, 10, -4 },
              { 503, 10, -3 },
              { 5436, 10, -4 },
              { 1315, 10, -4 },
              { 1142, 10, -4 },
              { -9656, 10, -4 },
              { 15171, 10, -4 },
              { 8301, 10, -4 },
              { 12907, 10, -4 },
              { -13188, 10, -4 },
              { -6189, 10, -4 },
              { -12063, 10, -4 },
              { -18634, 10, -4 },
              { -10877, 10, -4 },
              { -11912, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00002F0300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 144368, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 25432, 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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                  "12932741 1 18059568045353798272",
                  "12932764 1 18343581833078276786",
                  "20711978 78 16558479603742260310",
                  "20711985 344 18335137566254164073",
                  "21040471 1 17975126548419722696",
                  "5084963 1 18341907263841671818",
                  "54338 74 17967820461220120789"
                }
              },
              {
                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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                  { 389, 10, -2 },
                  { 181, 10, -2 },
                  { 114, 10, -2 },
                  { 281, 10, -2 },
                  { 76, 10, -2 },
                  { -3, 10, -2 },
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                  { -29, 10, -2 },
                  { -184, 10, -2 },
                  { -47, 10, -2 },
                  { 23, 10, -2 },
                  { 6, 10, -2 },
                  { 3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 344119, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  release "2012.11.26"
                },
                value fval { 1195, 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"
            },
            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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          "10 0.06",
          "14 0.37",
          "18 0.18",
          "19 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
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          "6 0.36",
          "7 0.23",
          "8 0.66",
          "9 0.57"
        }
      },
      {
        urn {
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          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 4, 10, 0 }
      },
      {
        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 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "3 2 3 8 anion"
        }
      }
    },
    count {
      heavy-atom 10,
      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 2
    }
  }
}