PC-Compounds ::= {
  {
    id {
      id cid 21903942
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10
      },
      aid2 {
        11,
        11,
        12,
        12,
        9,
        10,
        18,
        7,
        19,
        20,
        8,
        10,
        11,
        9,
        13,
        14,
        12,
        15,
        16,
        17
      },
      order {
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 8,
        bottom 10,
        below 11,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 5,
        top 8,
        bottom 12,
        below 15,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -31295, 10, -4 },
              { -15845, 10, -4 },
              { 28862, 10, -4 },
              { 31743, 10, -4 },
              { 7572, 10, -4 },
              { -195, 10, -2 },
              { -11287, 10, -4 },
              { 1468, 10, -4 },
              { 10354, 10, -4 },
              { -6761, 10, -4 },
              { -20397, 10, -4 },
              { 25087, 10, -4 },
              { 456, 10, -4 },
              { 5656, 10, -4 },
              { 7836, 10, -4 },
              { -12305, 10, -4 },
              { -7679, 10, -4 },
              { 9638, 10, -4 },
              { -22415, 10, -4 },
              { -27959, 10, -4 }
            },
            y {
              { 4119, 10, -4 },
              { 18143, 10, -4 },
              { -8876, 10, -4 },
              { 1243, 10, -3 },
              { -7754, 10, -4 },
              { -13668, 10, -4 },
              { -4928, 10, -4 },
              { -359, 10, -4 },
              { 2938, 10, -4 },
              { -11058, 10, -4 },
              { 6952, 10, -4 },
              { 2062, 10, -4 },
              { 805, 10, -3 },
              { -8602, 10, -4 },
              { 12682, 10, -4 },
              { -7308, 10, -4 },
              { -21978, 10, -4 },
              { -4688, 10, -4 },
              { -8918, 10, -4 },
              { -1639, 10, -3 }
            },
            z {
              { 5977, 10, -4 },
              { -3408, 10, -4 },
              { -5915, 10, -4 },
              { 1907, 10, -4 },
              { 12032, 10, -4 },
              { -10828, 10, -4 },
              { -2634, 10, -4 },
              { -9468, 10, -4 },
              { 2348, 10, -4 },
              { 10588, 10, -4 },
              { 276, 10, -4 },
              { -874, 10, -4 },
              { -16413, 10, -4 },
              { -15411, 10, -4 },
              { 6702, 10, -4 },
              { 19264, 10, -4 },
              { 10581, 10, -4 },
              { 21524, 10, -4 },
              { -19357, 10, -4 },
              { -5843, 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 "014E3A4600000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 282489, 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 { 55928, 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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                  "12716758 59 18272928297802896274",
                  "12932764 1 18272657861229655470",
                  "13024252 1 17748825249990205819",
                  "15310529 11 17988921218991420590",
                  "15775835 57 18409450250072006929",
                  "16945 1 18337946801182944767",
                  "20645464 45 18186518834680723320",
                  "20653085 51 18271818877669770216",
                  "21028194 46 18187933828482929152",
                  "21040471 1 17749109963372342258",
                  "23235685 24 17530967981544662329",
                  "3248919 1 18114178696282551030",
                  "369184 2 18343303682010458382",
                  "5084963 1 18261686865203542589",
                  "528886 8 17704351061045110656"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 21352, 10, -2 },
                  { 428, 10, -2 },
                  { 135, 10, -2 },
                  { 102, 10, -2 },
                  { 173, 10, -2 },
                  { 22, 10, -2 },
                  { -1, 10, -2 },
                  { 91, 10, -2 },
                  { -5, 10, -2 },
                  { -32, 10, -2 },
                  { 0, 10, 0 },
                  { -17, 10, -2 },
                  { -32, 10, -2 },
                  { -4, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 443055, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1223, 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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              15,
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              6,
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              13
            }
          }
        }
      }
    },
    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 0.27",
          "11 0.91",
          "12 0.91",
          "18 0.36",
          "19 0.36",
          "2 -0.9",
          "20 0.36",
          "3 -0.9",
          "4 -0.9",
          "5 -0.9",
          "6 -0.99",
          "7 0.16",
          "9 0.16"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 3, 10, 0 }
      },
      {
        urn {
          label "Features",
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          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 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "3 1 2 11 anion",
          "3 3 4 12 anion",
          "5 5 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}