PC-Compounds ::= {
  {
    id {
      id cid 10307920
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10
      },
      aid2 {
        7,
        9,
        11,
        20,
        12,
        21,
        11,
        12,
        7,
        8,
        14,
        10,
        11,
        9,
        12,
        13,
        15,
        16,
        17,
        18,
        19
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 6,
        bottom 10,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 6,
        top 9,
        bottom 12,
        below 13,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21
        },
        conformers {
          {
            x {
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              { -31773, 10, -4 },
              { 33397, 10, -4 },
              { -15966, 10, -4 },
              { 27321, 10, -4 },
              { 1572, 10, -4 },
              { -11487, 10, -4 },
              { 10537, 10, -4 },
              { 8981, 10, -4 },
              { -18511, 10, -4 },
              { -19656, 10, -4 },
              { 24398, 10, -4 },
              { 8232, 10, -4 },
              { 863, 10, -4 },
              { 14259, 10, -4 },
              { 12478, 10, -4 },
              { -20542, 10, -4 },
              { -12429, 10, -4 },
              { -28176, 10, -4 },
              { -37271, 10, -4 },
              { 4258, 10, -3 }
            },
            y {
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              { 879, 10, -4 },
              { -59, 10, -3 },
              { 17127, 10, -4 },
              { 8968, 10, -4 },
              { 415, 10, -3 },
              { -2182, 10, -4 },
              { -394, 10, -4 },
              { -15487, 10, -4 },
              { -4044, 10, -4 },
              { 6483, 10, -4 },
              { 3279, 10, -4 },
              { 4752, 10, -4 },
              { 14309, 10, -4 },
              { -20926, 10, -4 },
              { -1917, 10, -3 },
              { 5642, 10, -4 },
              { -9897, 10, -4 },
              { -9118, 10, -4 },
              { 6398, 10, -4 },
              { 1721, 10, -4 }
            },
            z {
              { 3331, 10, -4 },
              { 6605, 10, -4 },
              { 9011, 10, -4 },
              { 8994, 10, -4 },
              { -10771, 10, -4 },
              { -6824, 10, -4 },
              { -4868, 10, -4 },
              { 3809, 10, -4 },
              { 5062, 10, -4 },
              { -18251, 10, -4 },
              { 426, 10, -3 },
              { -358, 10, -4 },
              { 13222, 10, -4 },
              { -7063, 10, -4 },
              { -2848, 10, -4 },
              { 14752, 10, -4 },
              { -22987, 10, -4 },
              { -25255, 10, -4 },
              { -17203, 10, -4 },
              { 12567, 10, -4 },
              { 6448, 10, -4 }
            },
            data {
              {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "009D495000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 195024, 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 { 45783, 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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                  "12932764 1 17203615912609748950",
                  "13024252 1 13262669348882685503",
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                  "528862 383 18188487947983889067",
                  "535629 181 18059282287993922549"
                }
              },
              {
                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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                  { 149, 10, -2 },
                  { 122, 10, -2 },
                  { 203, 10, -2 },
                  { 5, 10, -1 },
                  { 46, 10, -2 },
                  { -1, 10, 0 },
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                  { -16, 10, -2 },
                  { -57, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 441327, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1335, 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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              7,
              8,
              3,
              2
            }
          }
        }
      }
    },
    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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          "1 -0.46",
          "11 0.66",
          "12 0.66",
          "14 0.36",
          "2 -0.65",
          "20 0.5",
          "21 0.5",
          "3 -0.65",
          "4 -0.57",
          "5 -0.57",
          "6 -0.9",
          "7 0.56",
          "8 0.33",
          "9 0.23"
        }
      },
      {
        urn {
          label "Count",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 3, 10, 0 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 6 donor",
          "3 2 4 11 anion",
          "3 3 5 12 anion",
          "5 1 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}