PC-Compound ::= {
  id {
    id cid 11747043
  },
  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,
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    isotope {
      {
        aid 9,
        value 13
      },
      {
        aid 10,
        value 13
      },
      {
        aid 11,
        value 13
      },
      {
        aid 12,
        value 13
      },
      {
        aid 13,
        value 13
      },
      {
        aid 29,
        value 2
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      13,
      15,
      15,
      16,
      16
    },
    aid2 {
      11,
      12,
      9,
      24,
      10,
      25,
      13,
      27,
      14,
      17,
      11,
      14,
      15,
      14,
      17,
      28,
      10,
      11,
      18,
      12,
      19,
      20,
      13,
      21,
      22,
      23,
      16,
      26,
      17,
      29
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 2,
      top 11,
      bottom 10,
      below 18,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 3,
      top 9,
      bottom 12,
      below 19,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 1,
      top 7,
      bottom 9,
      below 20,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 1,
      top 10,
      bottom 13,
      below 21,
      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,
        25,
        26,
        27,
        28,
        29
      },
      conformers {
        {
          x {
            { -13647, 10, -4 },
            { -12427, 10, -4 },
            { -34093, 10, -4 },
            { -23215, 10, -4 },
            { 1541, 10, -3 },
            { 45491, 10, -4 },
            { 7132, 10, -4 },
            { 30374, 10, -4 },
            { -13671, 10, -4 },
            { -27968, 10, -4 },
            { -6539, 10, -4 },
            { -26101, 10, -4 },
            { -25029, 10, -4 },
            { 17412, 10, -4 },
            { 10251, 10, -4 },
            { 22654, 10, -4 },
            { 33965, 10, -4 },
            { -9985, 10, -4 },
            { -34241, 10, -4 },
            { -6899, 10, -4 },
            { -33922, 10, -4 },
            { -16683, 10, -4 },
            { -34267, 10, -4 },
            { -2948, 10, -4 },
            { -2927, 10, -3 },
            { 2134, 10, -4 },
            { -22683, 10, -4 },
            { 37919, 10, -4 },
            { 24709, 10, -4 }
          },
          y {
            { -5406, 10, -4 },
            { 23466, 10, -4 },
            { 15468, 10, -4 },
            { -30728, 10, -4 },
            { 23481, 10, -4 },
            { -9633, 10, -4 },
            { 2101, 10, -4 },
            { 6979, 10, -4 },
            { 9713, 10, -4 },
            { 576, 10, -3 },
            { 5853, 10, -4 },
            { -7014, 10, -4 },
            { -195, 10, -2 },
            { 11721, 10, -4 },
            { -10978, 10, -4 },
            { -15349, 10, -4 },
            { -5935, 10, -4 },
            { 3959, 10, -4 },
            { 4672, 10, -4 },
            { 13964, 10, -4 },
            { -8362, 10, -4 },
            { -19065, 10, -4 },
            { -20953, 10, -4 },
            { 25392, 10, -4 },
            { 15808, 10, -4 },
            { -18036, 10, -4 },
            { -38569, 10, -4 },
            { 13721, 10, -4 },
            { -25628, 10, -4 }
          },
          z {
            { 10224, 10, -4 },
            { -11009, 10, -4 },
            { 3499, 10, -4 },
            { 2879, 10, -4 },
            { 7092, 10, -4 },
            { -4006, 10, -4 },
            { 2587, 10, -4 },
            { 1557, 10, -4 },
            { -8022, 10, -4 },
            { -4986, 10, -4 },
            { 4822, 10, -4 },
            { 3085, 10, -4 },
            { -5568, 10, -4 },
            { 3978, 10, -4 },
            { -939, 10, -4 },
            { -3215, 10, -4 },
            { -1979, 10, -4 },
            { -16599, 10, -4 },
            { -13872, 10, -4 },
            { 12193, 10, -4 },
            { 10643, 10, -4 },
            { -12606, 10, -4 },
            { -11263, 10, -4 },
            { -12001, 10, -4 },
            { 11927, 10, -4 },
            { -1871, 10, -4 },
            { -2848, 10, -4 },
            { 2498, 10, -4 },
            { -5939, 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 "00B33EE300000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 45575, 10, -3 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 60916, 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 {
                "10608611 8 18411694409070320272",
                "11132069 177 18412822491152670354",
                "12138202 97 18115013096363414527",
                "12500047 106 18337105674898420639",
                "12932764 1 17967523554309682824",
                "12969540 114 17969481746676566629",
                "13024252 1 16009039354287118313",
                "14115302 16 18336839601648300212",
                "14965852 173 18412545426753782219",
                "15219456 202 18411979191161156488",
                "15375462 6 18194680603719344900",
                "15775835 57 18261396581164531307",
                "16945 1 18263910082025638729",
                "200 152 17703501129908876543",
                "20201158 50 18340205189629501342",
                "20871999 31 18260255361721254623",
                "21501502 16 18410013281534659820",
                "221490 88 18268153230900116538",
                "22721475 48 18411985762460917878",
                "22802520 49 18409727395753045881",
                "2334 1 18193836170035669979",
                "23402539 116 17385722483073695110",
                "23559900 14 18270389607021920928",
                "25 1 18194116309509777141",
                "2748010 2 18266169720033150975",
                "2871803 45 18264760133516435543",
                "5493415 88 18342455967467765194",
                "6333449 129 18335417941972285671",
                "69090 78 18338231575221949047",
                "74978 22 18342174462088712329",
                "81228 2 18115584993240102457",
                "8809292 202 18409731750839607338",
                "93112 12 18412260640293976357",
                "9709674 26 18341890852629631343"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 30467, 10, -2 },
                { 614, 10, -2 },
                { 251, 10, -2 },
                { 85, 10, -2 },
                { 366, 10, -2 },
                { 48, 10, -2 },
                { 5, 10, -2 },
                { 143, 10, -2 },
                { 48, 10, -2 },
                { -129, 10, -2 },
                { 8, 10, -2 },
                { -25, 10, -2 },
                { -16, 10, -2 },
                { 59, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 642205, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1713, 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,
            12,
            11,
            8,
            5,
            14,
            13,
            2,
            6,
            4,
            10,
            15,
            7,
            9,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "23",
        "1 -0.56",
        "10 0.28",
        "11 0.58",
        "12 0.28",
        "13 0.28",
        "14 0.69",
        "15 -0.04",
        "16 -0.14",
        "17 0.62",
        "2 -0.68",
        "24 0.4",
        "25 0.4",
        "26 0.15",
        "27 0.4",
        "28 0.37",
        "29 0.15",
        "3 -0.68",
        "4 -0.68",
        "5 -0.57",
        "6 -0.57",
        "7 -0.47",
        "8 -0.49",
        "9 0.28"
      }
    },
    {
      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 { 3, 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 {
        "12",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 2 donor",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 8 donor",
        "5 1 9 10 11 12 rings",
        "6 7 8 14 15 16 17 rings"
      }
    }
  },
  count {
    heavy-atom 17,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 6,
    covalent-unit 1,
    tautomers 3
  }
}