PC-Compound ::= {
  id {
    id cid 3555788
  },
  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,
      27
    },
    element {
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      12,
      12
    },
    aid2 {
      10,
      6,
      10,
      24,
      5,
      6,
      8,
      13,
      5,
      7,
      9,
      14,
      15,
      16,
      7,
      17,
      18,
      19,
      9,
      20,
      21,
      22,
      23,
      11,
      12,
      25,
      26,
      27
    },
    order {
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 3,
      above 5,
      top 6,
      bottom 8,
      below 13,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 4,
      above 5,
      top 7,
      bottom 9,
      below 14,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 2,
      top 3,
      bottom 7,
      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,
        24,
        25,
        26,
        27
      },
      conformers {
        {
          x {
            { 22751, 10, -4 },
            { 8944, 10, -4 },
            { -14502, 10, -4 },
            { -23552, 10, -4 },
            { -2036, 10, -3 },
            { -3572, 10, -4 },
            { -9777, 10, -4 },
            { -26326, 10, -4 },
            { -32453, 10, -4 },
            { 21173, 10, -4 },
            { 32553, 10, -4 },
            { 45123, 10, -4 },
            { -10939, 10, -4 },
            { -28179, 10, -4 },
            { -29267, 10, -4 },
            { -13107, 10, -4 },
            { -1882, 10, -4 },
            { -3809, 10, -4 },
            { -10658, 10, -4 },
            { -23195, 10, -4 },
            { -33624, 10, -4 },
            { -42816, 10, -4 },
            { -32425, 10, -4 },
            { 8656, 10, -4 },
            { 30547, 10, -4 },
            { 53373, 10, -4 },
            { 47554, 10, -4 }
          },
          y {
            { -14257, 10, -4 },
            { 4372, 10, -4 },
            { 6572, 10, -4 },
            { 284, 10, -4 },
            { 13489, 10, -4 },
            { -2568, 10, -4 },
            { -6606, 10, -4 },
            { -2269, 10, -4 },
            { -6738, 10, -4 },
            { -2174, 10, -4 },
            { 7219, 10, -4 },
            { 2676, 10, -4 },
            { 13292, 10, -4 },
            { 1159, 10, -4 },
            { 19464, 10, -4 },
            { 19617, 10, -4 },
            { -11409, 10, -4 },
            { -2924, 10, -4 },
            { -1748, 10, -3 },
            { -10762, 10, -4 },
            { 3573, 10, -4 },
            { -325, 10, -3 },
            { -17627, 10, -4 },
            { 14397, 10, -4 },
            { 17804, 10, -4 },
            { 9592, 10, -4 },
            { -7821, 10, -4 }
          },
          z {
            { -2428, 10, -4 },
            { -876, 10, -4 },
            { -8482, 10, -4 },
            { 10859, 10, -4 },
            { 3856, 10, -4 },
            { -2446, 10, -4 },
            { 11113, 10, -4 },
            { -12883, 10, -4 },
            { 469, 10, -4 },
            { -1007, 10, -4 },
            { 849, 10, -4 },
            { 975, 10, -4 },
            { -16324, 10, -4 },
            { 20708, 10, -4 },
            { 1638, 10, -4 },
            { 9302, 10, -4 },
            { -8705, 10, -4 },
            { 19541, 10, -4 },
            { 12076, 10, -4 },
            { -19036, 10, -4 },
            { -18605, 10, -4 },
            { 1208, 10, -4 },
            { 1576, 10, -4 },
            { 759, 10, -4 },
            { 209, 10, -3 },
            { 233, 10, -3 },
            { -236, 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 "003641CC00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 310616, 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 { 20297, 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 {
                "124424 183 17022893558708081764",
                "12932764 1 17203601571444844282",
                "13024252 1 15574712504481769999",
                "14144814 61 18272369759081444834",
                "14325111 11 18341333310071222846",
                "15310529 11 18059855034751875967",
                "15775835 57 17775852297930770864",
                "16945 1 16081093671185787209",
                "18186145 218 18041845008798767082",
                "190213 19 16630528431968305516",
                "200 152 18341604949636187895",
                "20201158 50 18186802487031831674",
                "20279233 1 17531247244734729698",
                "20528008 55 17894909676255282856",
                "20645464 45 17894634742371274354",
                "20645477 56 16370999668540366149",
                "20645477 70 18267295448226315374",
                "2306618 200 17530677684779485653",
                "23402539 116 14418125245493879175",
                "23559900 14 17313375704946175074",
                "3248919 1 17967260784115934828",
                "369184 2 18273217469635145497",
                "57812782 119 17385721413289195598"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 2361, 10, -1 },
                { 671, 10, -2 },
                { 108, 10, -2 },
                { 104, 10, -2 },
                { 714, 10, -2 },
                { 0, 10, 0 },
                { -2, 10, -2 },
                { 2, 10, -1 },
                { -3, 10, -2 },
                { -13, 10, -2 },
                { 5, 10, -2 },
                { -77, 10, -2 },
                { -2, 10, -2 },
                { 21, 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 { 491621, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 139, 10, 0 }
            }
          }
        }
      },
      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 {
            1,
            10,
            11,
            5,
            8,
            12,
            7,
            9,
            3,
            2,
            4,
            6
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "10",
        "1 -0.57",
        "10 0.62",
        "11 -0.14",
        "12 -0.3",
        "2 -0.73",
        "24 0.37",
        "25 0.15",
        "26 0.15",
        "27 0.15",
        "6 0.3"
      }
    },
    {
      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 {
        "4",
        "1 1 acceptor",
        "1 12 hydrophobe",
        "1 2 donor",
        "7 3 4 5 6 7 8 9 rings"
      }
    }
  },
  count {
    heavy-atom 12,
    atom-chiral 3,
    atom-chiral-def 0,
    atom-chiral-undef 3,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}