PC-Compounds ::= {
  {
    id {
      id cid 94206
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8
      },
      aid2 {
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        22,
        9,
        5,
        20,
        21,
        5,
        6,
        7,
        10,
        9,
        11,
        8,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 7,
        bottom 6,
        below 10,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 9,
        bottom 4,
        below 11,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22
        },
        conformers {
          {
            x {
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              { 25396, 10, -4 },
              { 2194, 10, -4 },
              { -7916, 10, -4 },
              { 1789, 10, -4 },
              { -22732, 10, -4 },
              { -3606, 10, -4 },
              { -28589, 10, -4 },
              { 1606, 10, -3 },
              { -7323, 10, -4 },
              { -838, 10, -4 },
              { -24091, 10, -4 },
              { -28743, 10, -4 },
              { 6706, 10, -4 },
              { -4623, 10, -4 },
              { -9952, 10, -4 },
              { -23903, 10, -4 },
              { -39317, 10, -4 },
              { -2724, 10, -3 },
              { 4868, 10, -4 },
              { -7081, 10, -4 },
              { 26596, 10, -4 }
            },
            y {
              { -12161, 10, -4 },
              { 4629, 10, -4 },
              { 17387, 10, -4 },
              { -5481, 10, -4 },
              { 4688, 10, -4 },
              { -1036, 10, -4 },
              { -8867, 10, -4 },
              { 1453, 10, -4 },
              { -611, 10, -4 },
              { -14832, 10, -4 },
              { 6677, 10, -4 },
              { 7957, 10, -4 },
              { -8876, 10, -4 },
              { -12484, 10, -4 },
              { -307, 10, -4 },
              { -16857, 10, -4 },
              { 1008, 10, -3 },
              { 3495, 10, -4 },
              { -7289, 10, -4 },
              { 15898, 10, -4 },
              { 21589, 10, -4 },
              { -15572, 10, -4 }
            },
            z {
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              { 3626, 10, -4 },
              { 2841, 10, -4 },
              { -368, 10, -3 },
              { 2669, 10, -4 },
              { 17199, 10, -4 },
              { -11167, 10, -4 },
              { -3472, 10, -4 },
              { -2899, 10, -4 },
              { -14118, 10, -4 },
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              { 7459, 10, -4 },
              { 17699, 10, -4 },
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              { 21205, 10, -4 },
              { -15988, 10, -4 },
              { -10403, 10, -4 },
              { -17611, 10, -4 },
              { 13336, 10, -4 },
              { 381, 10, -3 },
              { -10196, 10, -4 }
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            data {
              {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 85516, 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 { 35579, 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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                }
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              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 1, 10, -1 },
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                  { -52, 10, -2 },
                  { 46, 10, -2 },
                  { 0, 10, 0 },
                  { -48, 10, -2 },
                  { -24, 10, -2 },
                  { 5, 10, -2 }
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              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 311165, 10, -3 }
              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1061, 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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        }
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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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          "20 0.36",
          "21 0.36",
          "22 0.5",
          "3 -0.99",
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        }
      },
      {
        urn {
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          source "ncbi.nlm.nih.gov",
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        },
        value fval { 3, 10, 0 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          source "openeye.com",
          release "2012.11.26"
        },
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          "1 3 cation",
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          "1 7 hydrophobe",
          "1 8 hydrophobe",
          "3 1 2 9 anion"
        }
      }
    },
    count {
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      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
    }
  }
}