PC-Compound ::= {
  id {
    id cid 4186891
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
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      20,
      21,
      22,
      23,
      24,
      25,
      26,
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      29,
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      31,
      32,
      33,
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      38,
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      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49,
      50,
      51
    },
    element {
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      15,
      15,
      16,
      16,
      17,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      30,
      32,
      32,
      32
    },
    aid2 {
      14,
      17,
      14,
      25,
      32,
      31,
      48,
      6,
      10,
      34,
      7,
      13,
      33,
      8,
      14,
      9,
      12,
      10,
      11,
      16,
      15,
      20,
      17,
      21,
      19,
      22,
      18,
      23,
      18,
      35,
      24,
      36,
      25,
      37,
      26,
      38,
      27,
      40,
      28,
      39,
      29,
      41,
      30,
      42,
      31,
      29,
      43,
      30,
      44,
      31,
      45,
      46,
      47,
      49,
      50,
      51
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
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      single,
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      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 5,
      top 7,
      bottom 13,
      below 33,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        16,
        17,
        18,
        19,
        20,
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        22,
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        27,
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        30,
        31,
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        33,
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        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      conformers {
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          z {
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            { -37173, 10, -4 },
            { -22078, 10, -4 },
            { -21899, 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 "003FE30B00000005"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
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                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1397076, 10, -4 }
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            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
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                release "2012.11.26"
              },
              value fval { 55925, 10, -3 }
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            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
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                "20764821 26 18266154267252886765",
                "20775438 99 16975029884368434615",
                "21033650 10 18263943085166433438",
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                "2132832 1 18113886192046342336",
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                "4066623 53 18120630656326823869",
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                "469060 322 18335719221032928577",
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                "59755656 520 17842298977079917552",
                "6287921 2 17255965567973787997",
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              }
            },
            {
              urn {
                label "Shape",
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                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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                { 162, 10, -2 },
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            },
            {
              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 { 1438812, 10, -3 }
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            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3246, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
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            9,
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          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "14 0.71",
        "16 -0.15",
        "17 0.08",
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        "2 -0.57",
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        "21 -0.15",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
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        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.36",
        "30 -0.15",
        "31 0.08",
        "32 0.28",
        "34 0.4",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.15",
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        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.15",
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        "48 0.45",
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        "6 0.65",
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        "8 -0.06",
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      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 24, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "1 4 donor",
        "1 5 cation",
        "1 5 donor",
        "6 1 7 8 12 14 17 rings",
        "6 11 15 20 23 26 29 rings",
        "6 12 17 21 24 27 30 rings",
        "6 13 19 22 25 28 31 rings",
        "6 5 6 7 8 9 10 rings",
        "6 9 10 11 15 16 18 rings"
      }
    }
  },
  count {
    heavy-atom 32,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 6
  }
}