PC-Compounds ::= {
  {
    id {
      id cid 6994496
    },
    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,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10
      },
      aid2 {
        5,
        7,
        9,
        9,
        5,
        6,
        12,
        13,
        8,
        11,
        7,
        9,
        14,
        15,
        16,
        10,
        17,
        18,
        19,
        20,
        21
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 8,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 9,
        bottom 7,
        below 14,
        parity counterclockwise,
        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 {
              { -4232, 10, -4 },
              { 28608, 10, -4 },
              { 15794, 10, -4 },
              { -5127, 10, -4 },
              { -11783, 10, -4 },
              { 8998, 10, -4 },
              { 8449, 10, -4 },
              { -26741, 10, -4 },
              { 18772, 10, -4 },
              { -32739, 10, -4 },
              { -9298, 10, -4 },
              { -5448, 10, -4 },
              { -10169, 10, -4 },
              { 12291, 10, -4 },
              { 4981, 10, -4 },
              { 17823, 10, -4 },
              { -31645, 10, -4 },
              { -29105, 10, -4 },
              { -30301, 10, -4 },
              { -2925, 10, -3 },
              { -43647, 10, -4 }
            },
            y {
              { 17962, 10, -4 },
              { 1087, 10, -4 },
              { -17866, 10, -4 },
              { -4238, 10, -4 },
              { 1655, 10, -4 },
              { 614, 10, -4 },
              { 15558, 10, -4 },
              { 2462, 10, -4 },
              { -6028, 10, -4 },
              { -11206, 10, -4 },
              { -4746, 10, -4 },
              { -14524, 10, -4 },
              { -1407, 10, -4 },
              { -1513, 10, -4 },
              { 20739, 10, -4 },
              { 2032, 10, -3 },
              { 6617, 10, -4 },
              { 9159, 10, -4 },
              { -18349, 10, -4 },
              { -15281, 10, -4 },
              { -10438, 10, -4 }
            },
            z {
              { -6727, 10, -4 },
              { -4355, 10, -4 },
              { -4137, 10, -4 },
              { 7495, 10, -4 },
              { -4535, 10, -4 },
              { 8609, 10, -4 },
              { 6014, 10, -4 },
              { -218, 10, -3 },
              { -896, 10, -4 },
              { 712, 10, -4 },
              { -13065, 10, -4 },
              { 7253, 10, -4 },
              { 16014, 10, -4 },
              { 18842, 10, -4 },
              { 15029, 10, -4 },
              { 3042, 10, -4 },
              { -11071, 10, -4 },
              { 6188, 10, -4 },
              { -7219, 10, -4 },
              { 10249, 10, -4 },
              { 1292, 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 "006ABA4000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 150682, 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 { 35574, 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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                  "14390081 3 8718836392308249943",
                  "161256 15 18409720790041012773",
                  "16945 1 18272642467729321425",
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                  "21061003 4 17703492312715545082",
                  "21293036 1 17603587469169222567",
                  "23402539 116 17968086517485603142",
                  "23552423 10 17972036946467899266",
                  "29004967 10 18201430359499442784"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 404, 10, -2 },
                  { 17, 10, -1 },
                  { 87, 10, -2 },
                  { 2, 10, 0 },
                  { 33, 10, -2 },
                  { -7, 10, -2 },
                  { -16, 10, -1 },
                  { 39, 10, -2 },
                  { -19, 10, -2 },
                  { 21, 10, -2 },
                  { -12, 10, -2 },
                  { 1, 10, -1 },
                  { 35, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 365418, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1209, 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 "2010.05.05"
            },
            value ivec {
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              8,
              6,
              2,
              4,
              3,
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              5
            }
          }
        }
      }
    },
    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",
          "12 0.45",
          "13 0.45",
          "2 -0.9",
          "3 -0.9",
          "4 -0.91",
          "5 0.73",
          "6 0.4",
          "7 0.23",
          "9 0.91"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 2 3 9 anion",
          "5 1 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      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
    }
  }
}