PC-Compound ::= {
  id {
    id cid 103819
  },
  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
    },
    element {
      cl,
      cl,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 3,
        value -1
      },
      {
        aid 7,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      11,
      12,
      12,
      13,
      14,
      14,
      14
    },
    aid2 {
      9,
      12,
      7,
      7,
      8,
      10,
      11,
      10,
      13,
      11,
      9,
      15,
      16,
      12,
      17,
      14,
      13,
      18,
      19,
      20,
      21,
      22,
      23
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 1,
      top 8,
      bottom 12,
      below 17,
      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
      },
      conformers {
        {
          x {
            { 29409, 10, -4 },
            { 38043, 10, -4 },
            { -28734, 10, -4 },
            { -9721, 10, -4 },
            { -4553, 10, -4 },
            { -16507, 10, -4 },
            { -18114, 10, -4 },
            { 644, 10, -3 },
            { 17682, 10, -4 },
            { -542, 10, -3 },
            { -15615, 10, -4 },
            { 24993, 10, -4 },
            { -22906, 10, -4 },
            { 5003, 10, -4 },
            { 10575, 10, -4 },
            { 2553, 10, -4 },
            { 13497, 10, -4 },
            { 18109, 10, -4 },
            { 29499, 10, -4 },
            { -32443, 10, -4 },
            { 12806, 10, -4 },
            { 9539, 10, -4 },
            { 461, 10, -4 }
          },
          y {
            { -17178, 10, -4 },
            { -57, 10, -4 },
            { -19281, 10, -4 },
            { -22976, 10, -4 },
            { 44, 10, -2 },
            { 21319, 10, -4 },
            { -14992, 10, -4 },
            { -2765, 10, -4 },
            { -6694, 10, -4 },
            { 17881, 10, -4 },
            { -123, 10, -3 },
            { 5003, 10, -4 },
            { 9452, 10, -4 },
            { 2712, 10, -3 },
            { 381, 10, -3 },
            { -11074, 10, -4 },
            { -13031, 10, -4 },
            { 10781, 10, -4 },
            { 11613, 10, -4 },
            { 9272, 10, -4 },
            { 28722, 10, -4 },
            { 24121, 10, -4 },
            { 36935, 10, -4 }
          },
          z {
            { -9779, 10, -4 },
            { 16579, 10, -4 },
            { 6793, 10, -4 },
            { -3629, 10, -4 },
            { -4384, 10, -4 },
            { 3226, 10, -4 },
            { 1442, 10, -4 },
            { -10801, 10, -4 },
            { -1114, 10, -4 },
            { -2943, 10, -4 },
            { 1119, 10, -4 },
            { 556, 10, -3 },
            { 5791, 10, -4 },
            { -7861, 10, -4 },
            { -18522, 10, -4 },
            { -16719, 10, -4 },
            { 679, 10, -3 },
            { 11759, 10, -4 },
            { -1904, 10, -4 },
            { 10872, 10, -4 },
            { -398, 10, -4 },
            { -17323, 10, -4 },
            { -9692, 10, -4 }
          },
          data {
            {
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                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0001958B00000004"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 290982, 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 { 25452, 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 11597794232077122583",
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                "17834072 14 18339067294095168615",
                "18380122 1 18272645775281433242",
                "19049666 15 17840869573441088534",
                "20645464 45 18127962023634792322",
                "20645477 70 17759525860815056203",
                "20871998 184 18343589529332695295",
                "21650355 55 18261658321030274224",
                "23388829 49 17981598583071908596",
                "23419403 2 17689390139623254669",
                "23526113 38 17413033084929800406",
                "23552423 10 17901684970127597053",
                "23559900 14 18267870484860935022",
                "27216 239 17700943717940575320",
                "2748010 2 18341057315298942775",
                "5255222 1 17834966273509078774",
                "528862 383 17686334678303234788",
                "598444 67 17836654028395197428",
                "81228 2 18409449159165800153",
                "90316 7 18115853153697480280"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 26517, 10, -2 },
                { 48, 10, -1 },
                { 268, 10, -2 },
                { 115, 10, -2 },
                { 345, 10, -2 },
                { 21, 10, -2 },
                { 15, 10, -2 },
                { -125, 10, -2 },
                { 199, 10, -2 },
                { -139, 10, -2 },
                { -45, 10, -2 },
                { 97, 10, -2 },
                { 4, 10, -2 },
                { 76, 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 { 520117, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1619, 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 {
            4,
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            14,
            15,
            6,
            13,
            3,
            25,
            2,
            20,
            1,
            19,
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            12,
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            18,
            23,
            22,
            24,
            5,
            16,
            7,
            8,
            11
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "15",
        "1 -0.29",
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        "11 -0.07",
        "12 0.29",
        "13 0.08",
        "14 0.18",
        "2 -0.29",
        "20 0.15",
        "3 -0.52",
        "4 -0.52",
        "5 0.05",
        "6 -0.57",
        "7 0.96",
        "8 0.26",
        "9 0.29"
      }
    },
    {
      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 { 4, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "5",
        "1 3 acceptor",
        "1 3 anion",
        "1 4 acceptor",
        "3 5 6 10 cation",
        "5 5 6 10 11 13 rings"
      }
    }
  },
  count {
    heavy-atom 14,
    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 1
  }
}