PC-Compound ::= {
  id {
    id cid 237095
  },
  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,
      28,
      29
    },
    element {
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11
    },
    aid2 {
      12,
      29,
      12,
      11,
      27,
      28,
      5,
      6,
      9,
      13,
      7,
      10,
      14,
      8,
      15,
      16,
      8,
      17,
      18,
      19,
      20,
      11,
      21,
      22,
      23,
      24,
      25,
      12,
      26
    },
    order {
      single,
      single,
      double,
      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,
      single
    }
  },
  stereo {
    tetrahedral {
      center 4,
      above 5,
      top 6,
      bottom 9,
      below 13,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 5,
      above 4,
      top 7,
      bottom 10,
      below 14,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 3,
      top 9,
      bottom 12,
      below 26,
      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,
        28,
        29
      },
      conformers {
        {
          x {
            { 29828, 10, -4 },
            { 3762, 10, -3 },
            { 15507, 10, -4 },
            { -9976, 10, -4 },
            { -21684, 10, -4 },
            { -13269, 10, -4 },
            { -33685, 10, -4 },
            { -28521, 10, -4 },
            { 3685, 10, -4 },
            { -23094, 10, -4 },
            { 15049, 10, -4 },
            { 2854, 10, -3 },
            { -10416, 10, -4 },
            { -20644, 10, -4 },
            { -8696, 10, -4 },
            { -9779, 10, -4 },
            { -42131, 10, -4 },
            { -37166, 10, -4 },
            { -31914, 10, -4 },
            { -32282, 10, -4 },
            { 5495, 10, -4 },
            { 3814, 10, -4 },
            { -14513, 10, -4 },
            { -32107, 10, -4 },
            { -23818, 10, -4 },
            { 13781, 10, -4 },
            { 17152, 10, -4 },
            { 23311, 10, -4 },
            { 38717, 10, -4 }
          },
          y {
            { -324, 10, -4 },
            { 3989, 10, -4 },
            { -4261, 10, -4 },
            { 74, 10, -4 },
            { 8061, 10, -4 },
            { -14238, 10, -4 },
            { -84, 10, -3 },
            { -15166, 10, -4 },
            { 4624, 10, -4 },
            { 22077, 10, -4 },
            { -4324, 10, -4 },
            { 327, 10, -4 },
            { 689, 10, -4 },
            { 8782, 10, -4 },
            { -21699, 10, -4 },
            { -16214, 10, -4 },
            { 1061, 10, -4 },
            { 876, 10, -4 },
            { -21227, 10, -4 },
            { -19912, 10, -4 },
            { 14996, 10, -4 },
            { 4774, 10, -4 },
            { 28305, 10, -4 },
            { 26931, 10, -4 },
            { 21884, 10, -4 },
            { -1467, 10, -3 },
            { 5202, 10, -4 },
            { -9945, 10, -4 },
            { 2569, 10, -4 }
          },
          z {
            { -16124, 10, -4 },
            { 4739, 10, -4 },
            { 17087, 10, -4 },
            { 2296, 10, -4 },
            { -3551, 10, -4 },
            { -1977, 10, -4 },
            { -3, 10, -2 },
            { -1587, 10, -4 },
            { -2604, 10, -4 },
            { 2185, 10, -4 },
            { 2467, 10, -4 },
            { -2631, 10, -4 },
            { 13257, 10, -4 },
            { -14463, 10, -4 },
            { 46, 10, -2 },
            { -12188, 10, -4 },
            { -7001, 10, -4 },
            { 9961, 10, -4 },
            { 6883, 10, -4 },
            { -10716, 10, -4 },
            { 509, 10, -4 },
            { -13582, 10, -4 },
            { -519, 10, -4 },
            { -1703, 10, -4 },
            { 13111, 10, -4 },
            { -896, 10, -4 },
            { 20497, 10, -4 },
            { 20349, 10, -4 },
            { -19096, 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 "00039E2700000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 174143, 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 { 30505, 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 {
                "12716758 59 18271249313492976247",
                "12932741 1 17560792230079285592",
                "12932764 1 18411418405818271065",
                "13024252 1 15719391733543529653",
                "13296908 3 17418098702196116398",
                "14144814 61 18335417941661094761",
                "14325111 11 18411699846435256142",
                "15279307 12 18040147396852227235",
                "15669948 3 18410002248038073959",
                "15775835 57 17968375650172900013",
                "16945 1 18412535510112210627",
                "18186145 218 17846228721821196470",
                "190213 19 17894911827912611334",
                "19422 9 18041000613653922418",
                "20201158 50 17418096524589941382",
                "20279233 1 17704071798161323382",
                "20510252 161 18272652320785381345",
                "20645464 45 17774708831623687459",
                "20645477 56 18341615875880397673",
                "20645477 70 16199876055333387772",
                "20715346 28 17561074826105802920",
                "20871998 184 18273216439017425407",
                "22802520 49 17702115668143808756",
                "228727 97 18040436624418408403",
                "23402539 116 18339630222241522151",
                "23552423 10 17970345038965330621",
                "23557571 272 18202007637843993772",
                "2748010 2 18052525853898238807",
                "3248919 1 17458068161742373810",
                "369184 2 15123787405505395295",
                "77492 1 17821727225787033674",
                "8030462 33 18113050545412042091"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 23023, 10, -2 },
                { 601, 10, -2 },
                { 153, 10, -2 },
                { 102, 10, -2 },
                { 307, 10, -2 },
                { 42, 10, -2 },
                { 7, 10, -2 },
                { 21, 10, -2 },
                { -52, 10, -2 },
                { -175, 10, -2 },
                { 3, 10, -2 },
                { 86, 10, -2 },
                { -7, 10, -2 },
                { -13, 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 { 453319, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1394, 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 {
            1,
            11,
            17,
            18,
            15,
            16,
            20,
            13,
            10,
            4,
            14,
            2,
            19,
            8,
            3,
            9,
            7,
            5,
            6,
            12
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "8",
        "1 -0.65",
        "11 0.33",
        "12 0.66",
        "2 -0.57",
        "27 0.36",
        "28 0.36",
        "29 0.5",
        "3 -0.99"
      }
    },
    {
      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 {
        "6",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 cation",
        "1 3 donor",
        "3 1 2 12 anion",
        "5 4 5 6 7 8 rings"
      }
    }
  },
  count {
    heavy-atom 12,
    atom-chiral 3,
    atom-chiral-def 2,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}