PC-Compound ::= {
  id {
    id cid 24860539
  },
  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
    },
    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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      14,
      14,
      15,
      15,
      15,
      16,
      17
    },
    aid2 {
      11,
      12,
      13,
      13,
      14,
      16,
      17,
      18,
      10,
      11,
      14,
      19,
      12,
      15,
      20,
      13,
      17,
      13,
      18,
      16,
      21,
      16,
      22,
      23,
      24,
      18
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 10,
      top 14,
      bottom 11,
      below 19,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 9,
      top 12,
      bottom 15,
      below 20,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 1,
      top 13,
      bottom 9,
      below 17,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 2,
      top 10,
      bottom 13,
      below 18,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 5,
      top 16,
      bottom 9,
      below 21,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 6,
      top 14,
      bottom 15,
      below 24,
      parity clockwise,
      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
      },
      conformers {
        {
          x {
            { 3156, 10, -4 },
            { 12289, 10, -4 },
            { 22801, 10, -4 },
            { -5119, 10, -4 },
            { -29142, 10, -4 },
            { -4295, 10, -3 },
            { 25748, 10, -4 },
            { 31464, 10, -4 },
            { -6723, 10, -4 },
            { -4085, 10, -4 },
            { 5112, 10, -4 },
            { 8862, 10, -4 },
            { 7631, 10, -4 },
            { -21204, 10, -4 },
            { -17173, 10, -4 },
            { -27747, 10, -4 },
            { 17425, 10, -4 },
            { 19654, 10, -4 },
            { -5786, 10, -4 },
            { -2115, 10, -4 },
            { -21971, 10, -4 },
            { -1892, 10, -3 },
            { -17257, 10, -4 },
            { -29926, 10, -4 }
          },
          y {
            { -24748, 10, -4 },
            { 2846, 10, -3 },
            { 2491, 10, -4 },
            { 7677, 10, -4 },
            { -22623, 10, -4 },
            { 9358, 10, -4 },
            { -23139, 10, -4 },
            { 9901, 10, -4 },
            { -6783, 10, -4 },
            { 8397, 10, -4 },
            { -10189, 10, -4 },
            { 11492, 10, -4 },
            { 2889, 10, -4 },
            { -7437, 10, -4 },
            { 15721, 10, -4 },
            { 4758, 10, -4 },
            { -957, 10, -3 },
            { 3344, 10, -4 },
            { -12574, 10, -4 },
            { 9439, 10, -4 },
            { -712, 10, -3 },
            { 23745, 10, -4 },
            { 20421, 10, -4 },
            { 2927, 10, -4 }
          },
          z {
            { -13414, 10, -4 },
            { -1584, 10, -4 },
            { -22132, 10, -4 },
            { -23582, 10, -4 },
            { 5687, 10, -4 },
            { -577, 10, -4 },
            { 10798, 10, -4 },
            { 18096, 10, -4 },
            { 5752, 10, -4 },
            { 9048, 10, -4 },
            { -3929, 10, -4 },
            { 863, 10, -4 },
            { -12103, 10, -4 },
            { 796, 10, -4 },
            { 6048, 10, -4 },
            { 73, 10, -2 },
            { 5039, 10, -4 },
            { 7895, 10, -4 },
            { 15064, 10, -4 },
            { 19822, 10, -4 },
            { -10073, 10, -4 },
            { 13307, 10, -4 },
            { -3805, 10, -4 },
            { 17893, 10, -4 }
          },
          data {
            {
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                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "017B577B00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 856684, 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 { 10205, 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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                "11578080 2 17896025564804855852",
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                "12326174 3 16226343598063494278",
                "12423570 1 14024286381940306610",
                "13134695 92 18189603969502757077",
                "13140716 1 18272092690762552275",
                "14142880 1 16766708564849073208",
                "14181834 199 17897186640118767095",
                "144361 1 18044405839698316815",
                "14817 1 13649312775819623086",
                "15852999 172 18340198614414450907",
                "16945 1 18334013934005534433",
                "17980427 23 18116142449593177221",
                "1813 80 17023743395413188074",
                "18186145 218 18201167546868179537",
                "20511035 2 18272080621630039643",
                "20559304 39 18261401065242068993",
                "21524375 3 17766008576459933616",
                "22344851 12 18189074065238486918",
                "2334 1 18127136500903332865",
                "23402539 116 18053646007059750609",
                "23419403 2 17756400704759219214",
                "23557571 272 17916590972140275531",
                "23559900 14 18271537428895230740",
                "2748010 2 18129675217280077603",
                "74978 22 18410303510092465873"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 38539, 10, -2 },
                { 487, 10, -2 },
                { 264, 10, -2 },
                { 187, 10, -2 },
                { 372, 10, -2 },
                { 6, 10, -1 },
                { -107, 10, -2 },
                { -13, 10, -2 },
                { 167, 10, -2 },
                { -4, 10, -1 },
                { 12, 10, -2 },
                { -123, 10, -2 },
                { -15, 10, -2 },
                { 3, 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 { 766921, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 2261, 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 "2010.07.16"
          },
          value ivec {
            1
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "13",
        "1 -0.29",
        "11 0.43",
        "12 0.43",
        "13 0.58",
        "14 0.29",
        "16 0.29",
        "2 -0.29",
        "3 -0.29",
        "4 -0.29",
        "5 -0.29",
        "6 -0.29",
        "7 -0.14",
        "8 -0.14"
      }
    },
    {
      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 { 8, 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 {
        "2",
        "5 9 10 14 15 16 rings",
        "7 9 10 11 12 13 17 18 rings"
      }
    }
  },
  count {
    heavy-atom 18,
    atom-chiral 6,
    atom-chiral-def 5,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}