PC-Compound ::= {
  id {
    id cid 53383349
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
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      16,
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      18,
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      20,
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      27,
      28,
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      31,
      32,
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      35,
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      43,
      44,
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      50,
      51,
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      55,
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      58,
      59,
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    element {
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
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      c,
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      c,
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      c,
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      c,
      c,
      c,
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      h,
      h,
      h,
      h,
      h,
      h,
      h,
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      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
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      9,
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      11,
      11,
      12,
      12,
      14,
      15,
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      20,
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      21,
      22,
      23,
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      24,
      25,
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      27,
      28,
      28,
      29,
      30,
      30,
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      31,
      32,
      32,
      33,
      33,
      34,
      35,
      35,
      36,
      36,
      38,
      38,
      38
    },
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      23,
      34,
      37,
      38,
      9,
      11,
      14,
      15,
      17,
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      31,
      32,
      29,
      49,
      50,
      33,
      51,
      35,
      52,
      36,
      53,
      34,
      54,
      55,
      37,
      56,
      37,
      57,
      58,
      59,
      60
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
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      single,
      single,
      single,
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      single,
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      double,
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      single,
      single,
      single,
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      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 5,
      top 10,
      bottom 13,
      below 39,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
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        6,
        7,
        8,
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        41,
        42,
        43,
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        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      conformers {
        {
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          y {
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          z {
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          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2011.09.13"
              },
              value sval "032E90B500000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1385323, 10, -4 }
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            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
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                release "2012.11.26"
              },
              value fval { 66058, 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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                "11297750 10 17553486886026051694",
                "11445158 3 18263063526649466588",
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                "14863182 85 18202284675702685262",
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                "15324884 4 17909252595128811262",
                "15840311 113 16916785129356819715",
                "17980427 23 18198886149823109751",
                "18365409 1 17200764926293809591",
                "18393751 57 18196908081893415210",
                "19319366 153 17971197160498521340",
                "1979834 28 18202563943277305947",
                "20505436 4 18119536689565162620",
                "20600515 1 17608360251645851724",
                "21344244 78 18343865494272722945",
                "21927370 108 17824524307013512794",
                "2260408 40 17916594124788760603",
                "244849 19 16517342514065432166",
                "25019877 29 17560216073840460142",
                "255183 313 17771874256773313538",
                "3380486 145 17981570867663700836",
                "3411729 13 18041849530967079604",
                "469060 322 17758349160124415026",
                "484985 159 15293480270854530930",
                "7399639 24 17841693137646719410"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
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                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 73862, 10, -2 },
                { 1361, 10, -2 },
                { 539, 10, -2 },
                { 32, 10, -1 },
                { 349, 10, -1 },
                { 216, 10, -2 },
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                { -26, 10, -1 },
                { -256, 10, -2 }
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            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 1666482, 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 { 383, 10, 0 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2011.09.13"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
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            16,
            28,
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            22,
            27,
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            3,
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            5
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
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        "11 0.12",
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        "14 0.63",
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        "17 0.53",
        "18 0.31",
        "19 -0.15",
        "2 -0.57",
        "20 -0.15",
        "21 -0.15",
        "22 0.16",
        "23 0.05",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 0.12",
        "28 -0.15",
        "29 -0.15",
        "3 -0.28",
        "30 -0.15",
        "31 -0.15",
        "32 -0.15",
        "33 -0.15",
        "34 -0.01",
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        "40 0.15",
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        "42 0.15",
        "43 0.37",
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        "45 0.15",
        "46 0.15",
        "47 0.15",
        "48 0.15",
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        "5 -0.48",
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        "51 0.15",
        "52 0.15",
        "53 0.15",
        "54 0.15",
        "55 0.15",
        "56 0.15",
        "57 0.15",
        "6 -0.63",
        "7 -0.55",
        "8 -0.62",
        "9 0.5"
      }
    },
    {
      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 { 7, 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 {
        "13",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 6 acceptor",
        "1 7 donor",
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        "5 3 23 30 33 34 rings",
        "6 11 15 19 21 24 26 rings",
        "6 12 18 20 25 28 29 rings",
        "6 27 31 32 35 36 37 rings",
        "6 5 6 11 14 15 17 rings",
        "6 8 10 12 16 18 22 rings"
      }
    }
  },
  count {
    heavy-atom 38,
    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 7
  }
}