PC-Compound ::= {
  id {
    id cid 5284469
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26
    },
    element {
      cl,
      cl,
      cl,
      cl,
      cl,
      cl,
      cl,
      cl,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      13,
      13,
      14,
      15,
      16,
      16,
      17,
      17,
      18,
      18
    },
    aid2 {
      9,
      11,
      12,
      12,
      13,
      14,
      16,
      17,
      10,
      12,
      13,
      15,
      16,
      17,
      12,
      14,
      15,
      14,
      19,
      20,
      18,
      21,
      22,
      23,
      24,
      25,
      26
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 1,
      top 10,
      bottom 12,
      below 13,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 2,
      top 12,
      bottom 14,
      below 15,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 5,
      top 9,
      bottom 14,
      below 19,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 6,
      top 11,
      bottom 13,
      below 20,
      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,
        21,
        22,
        23,
        24,
        25,
        26
      },
      conformers {
        {
          x {
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            { 19805, 10, -4 },
            { 3731, 10, -4 },
            { 26465, 10, -4 },
            { 21784, 10, -4 },
            { 1382, 10, -3 },
            { -26635, 10, -4 },
            { -35172, 10, -4 },
            { 1184, 10, -4 },
            { -11663, 10, -4 },
            { 10448, 10, -4 },
            { 1026, 10, -3 },
            { 9598, 10, -4 },
            { 16437, 10, -4 },
            { -4604, 10, -4 },
            { -18788, 10, -4 },
            { -22955, 10, -4 },
            { -10795, 10, -4 },
            { 3625, 10, -4 },
            { 2732, 10, -3 },
            { -12464, 10, -4 },
            { -266, 10, -2 },
            { -19649, 10, -4 },
            { -27931, 10, -4 },
            { -2111, 10, -3 },
            { -5034, 10, -4 }
          },
          y {
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            { -25509, 10, -4 },
            { -10343, 10, -4 },
            { 3781, 10, -4 },
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            { -5531, 10, -4 },
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            { -724, 10, -4 },
            { -12421, 10, -4 },
            { 6898, 10, -4 },
            { -1045, 10, -4 },
            { -23424, 10, -4 },
            { 16792, 10, -4 },
            { -92, 10, -4 },
            { 8748, 10, -4 },
            { 46, 10, -3 },
            { -5729, 10, -4 },
            { 8138, 10, -4 },
            { -24182, 10, -4 },
            { -3236, 10, -3 }
          },
          z {
            { -14905, 10, -4 },
            { -119, 10, -4 },
            { -26041, 10, -4 },
            { -17036, 10, -4 },
            { 6133, 10, -4 },
            { 28643, 10, -4 },
            { 7788, 10, -4 },
            { -39, 10, -2 },
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            { 194, 10, -4 },
            { 1227, 10, -4 },
            { -11653, 10, -4 },
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            { 12501, 10, -4 },
            { -10258, 10, -4 },
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            { 16248, 10, -4 },
            { 10597, 10, -4 },
            { 21174, 10, -4 },
            { 16653, 10, -4 },
            { -1947, 10, -3 },
            { -13445, 10, -4 },
            { 11404, 10, -4 },
            { 10634, 10, -4 }
          },
          data {
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                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0050A27500000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1036618, 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 { 5074, 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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                "12423570 1 17185888731200221970",
                "12491281 212 17898039981696488916",
                "13024252 1 12689531337961814232",
                "13132413 78 18124882248446939728",
                "144361 1 18059019504572394239",
                "14817 1 14467757208265186379",
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                "229495 10 11882290520896661368",
                "2334 1 18334584507779191439",
                "23419403 2 17556827301050411130",
                "2748010 2 18114733867960541583",
                "528886 8 17899163566362731717"
              }
            },
            {
              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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                { 373, 10, -2 },
                { 275, 10, -2 },
                { 225, 10, -2 },
                { 218, 10, -2 },
                { 44, 10, -2 },
                { -5, 10, -2 },
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                { 2, 10, -2 },
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                { -103, 10, -2 },
                { -21, 10, -2 },
                { -19, 10, -2 }
              }
            },
            {
              urn {
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                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
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            {
              urn {
                label "Shape",
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                source "openeye.com",
                release "2012.01.18"
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              value fval { 2331, 10, -1 }
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      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 "2010.07.16"
          },
          value ivec {
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            5,
            4,
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            2
          }
        }
      }
    }
  },
  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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        "11 0.43",
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        "13 0.29",
        "14 0.29",
        "15 -0.28",
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        "17 0.29",
        "18 -0.3",
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        "6 -0.29",
        "7 -0.29",
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    },
    {
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        label "Count",
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 28, 10, -1 }
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    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
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        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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      }
    }
  },
  count {
    heavy-atom 18,
    atom-chiral 4,
    atom-chiral-def 0,
    atom-chiral-undef 4,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}