PC-Compound ::= {
  id {
    id cid 688661
  },
  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,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      11,
      11,
      12,
      12,
      13,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      18,
      19
    },
    aid2 {
      6,
      7,
      9,
      13,
      28,
      14,
      29,
      6,
      9,
      11,
      12,
      8,
      10,
      13,
      15,
      10,
      20,
      14,
      21,
      16,
      22,
      17,
      16,
      18,
      23,
      24,
      19,
      25,
      19,
      26,
      27
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  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 {
            { -19, 10, -3 },
            { -16487, 10, -4 },
            { 23696, 10, -4 },
            { -55228, 10, -4 },
            { -20047, 10, -4 },
            { -13819, 10, -4 },
            { 7708, 10, -4 },
            { 22209, 10, -4 },
            { -11698, 10, -4 },
            { 2905, 10, -4 },
            { -33977, 10, -4 },
            { -21508, 10, -4 },
            { 29634, 10, -4 },
            { -41643, 10, -4 },
            { 28602, 10, -4 },
            { -35424, 10, -4 },
            { 43323, 10, -4 },
            { 42291, 10, -4 },
            { 49652, 10, -4 },
            { 9324, 10, -4 },
            { -38874, 10, -4 },
            { -16749, 10, -4 },
            { 23015, 10, -4 },
            { -4138, 10, -3 },
            { 49188, 10, -4 },
            { 47219, 10, -4 },
            { 6031, 10, -3 },
            { 30399, 10, -4 },
            { -57829, 10, -4 }
          },
          y {
            { 849, 10, -3 },
            { -28843, 10, -4 },
            { 312, 10, -4 },
            { 4434, 10, -4 },
            { -5482, 10, -4 },
            { 6986, 10, -4 },
            { -2904, 10, -4 },
            { -144, 10, -4 },
            { -17589, 10, -4 },
            { -15437, 10, -4 },
            { -6413, 10, -4 },
            { 18625, 10, -4 },
            { 1357, 10, -4 },
            { 5245, 10, -4 },
            { 986, 10, -4 },
            { 17738, 10, -4 },
            { 3964, 10, -4 },
            { 3591, 10, -4 },
            { 5081, 10, -4 },
            { -24174, 10, -4 },
            { -16114, 10, -4 },
            { 28391, 10, -4 },
            { -136, 10, -4 },
            { 26826, 10, -4 },
            { 5148, 10, -4 },
            { 4463, 10, -4 },
            { 7111, 10, -4 },
            { 1637, 10, -4 },
            { -4937, 10, -4 }
          },
          z {
            { 1226, 10, -4 },
            { 512, 10, -4 },
            { -22094, 10, -4 },
            { -472, 10, -4 },
            { 556, 10, -4 },
            { 806, 10, -4 },
            { 1498, 10, -4 },
            { 1891, 10, -4 },
            { 744, 10, -4 },
            { 1231, 10, -4 },
            { 124, 10, -4 },
            { 621, 10, -4 },
            { -9861, 10, -4 },
            { -55, 10, -4 },
            { 14273, 10, -4 },
            { 193, 10, -4 },
            { -9235, 10, -4 },
            { 14898, 10, -4 },
            { 3145, 10, -4 },
            { 137, 10, -3 },
            { -73, 10, -4 },
            { 81, 10, -3 },
            { 23538, 10, -4 },
            { 52, 10, -4 },
            { -18307, 10, -4 },
            { 24537, 10, -4 },
            { 3634, 10, -4 },
            { -29014, 10, -4 },
            { -595, 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 "000A821500000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 574145, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 3555, 10, -2 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "10366900 7 17346887753850305976",
                "10498660 4 18340205168186898041",
                "10646746 165 18342173371557311760",
                "11132069 177 18413108364064985709",
                "11543360 7 15841539782686473125",
                "12173636 292 18339077073683214053",
                "12236239 1 17748825237495629152",
                "12390115 104 18129673980657168073",
                "12403814 3 17385718093606614765",
                "12730499 353 17418097623916991935",
                "12788726 201 17463148064387896410",
                "12916748 109 18412831269976139601",
                "13140716 1 18193840568578008211",
                "13538477 17 18041560342508446298",
                "14386348 63 17775571957110275996",
                "14739800 52 18192142910284152368",
                "15042514 8 18336267963498687667",
                "15342168 16 15503241018766141086",
                "15375358 24 17917711318411635582",
                "16752209 62 18264486354889030274",
                "16945 1 18410577314067824571",
                "17980427 23 18191295173601257052",
                "18186145 218 17846503595021807785",
                "200 152 15719106963831264729",
                "20279233 1 17846785121965400166",
                "20510252 161 18272651199624999809",
                "20645477 56 18412826901709419976",
                "20645477 70 16486982761024817084",
                "20715895 44 17317870375100018565",
                "22224240 67 18341339938134247579",
                "23366157 5 17826517660716775915",
                "23402539 116 18341885316521872783",
                "23536379 177 15410898440349889929",
                "23557571 272 18129950107887638582",
                "23559900 14 18272094890270896366",
                "2838139 119 16443887394384675885",
                "3472631 163 18335986462488221484",
                "350125 39 18049163271919319410",
                "4028521 119 18131631158102967841",
                "474 4 16807023258435791924",
                "495365 180 17274813641495082802",
                "4990 188 17704075057883160997",
                "5104073 3 18265619767436764825",
                "69090 78 17704347784027385543",
                "77492 1 17676202511650447946",
                "8272917 22 16660640705025139426"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 36753, 10, -2 },
                { 983, 10, -2 },
                { 176, 10, -2 },
                { 114, 10, -2 },
                { 59, 10, -2 },
                { 84, 10, -2 },
                { 25, 10, -2 },
                { -325, 10, -2 },
                { -4, 10, -1 },
                { -189, 10, -2 },
                { -7, 10, -2 },
                { 168, 10, -2 },
                { -9, 10, -2 },
                { 6, 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 { 821263, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 194, 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,
            6,
            3,
            4,
            5,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "29",
        "1 -0.16",
        "10 -0.14",
        "11 -0.15",
        "12 -0.15",
        "13 0.08",
        "14 0.08",
        "15 -0.15",
        "16 -0.15",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.57",
        "20 0.15",
        "21 0.15",
        "22 0.15",
        "23 0.15",
        "24 0.15",
        "25 0.15",
        "26 0.15",
        "27 0.15",
        "28 0.45",
        "29 0.45",
        "3 -0.53",
        "4 -0.53",
        "5 0.09",
        "6 0.08",
        "7 0.05",
        "8 0.03",
        "9 0.47"
      }
    },
    {
      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 { 1, 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 {
        "7",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 donor",
        "1 4 donor",
        "6 1 5 6 7 9 10 rings",
        "6 5 6 11 12 14 16 rings",
        "6 8 13 15 17 18 19 rings"
      }
    }
  },
  count {
    heavy-atom 19,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 15
  }
}