PC-Compound ::= {
  id {
    id cid 2281752
  },
  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,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43
    },
    element {
      cl,
      s,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      19,
      19,
      19,
      21,
      21,
      22,
      22,
      23,
      24,
      24,
      25
    },
    aid2 {
      23,
      18,
      10,
      11,
      20,
      8,
      9,
      12,
      17,
      18,
      38,
      18,
      20,
      39,
      10,
      26,
      27,
      11,
      28,
      29,
      30,
      31,
      32,
      33,
      13,
      14,
      15,
      34,
      16,
      35,
      17,
      36,
      17,
      37,
      20,
      21,
      22,
      23,
      40,
      24,
      41,
      25,
      25,
      42,
      43
    },
    order {
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      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,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      conformers {
        {
          x {
            { 77512, 10, -4 },
            { 7617, 10, -4 },
            { -80421, 10, -4 },
            { 2658, 10, -3 },
            { -5261, 10, -3 },
            { 3239, 10, -4 },
            { 25527, 10, -4 },
            { -6064, 10, -3 },
            { -58633, 10, -4 },
            { -74918, 10, -4 },
            { -73021, 10, -4 },
            { -38692, 10, -4 },
            { -32479, 10, -4 },
            { -30451, 10, -4 },
            { -18598, 10, -4 },
            { -16571, 10, -4 },
            { -10645, 10, -4 },
            { 11762, 10, -4 },
            { 4689, 10, -3 },
            { 32064, 10, -4 },
            { 54191, 10, -4 },
            { 52906, 10, -4 },
            { 68118, 10, -4 },
            { 66834, 10, -4 },
            { 7444, 10, -3 },
            { -56536, 10, -4 },
            { -60653, 10, -4 },
            { -58554, 10, -4 },
            { -53062, 10, -4 },
            { -81212, 10, -4 },
            { -75333, 10, -4 },
            { -73425, 10, -4 },
            { -7791, 10, -3 },
            { -38474, 10, -4 },
            { -34719, 10, -4 },
            { -14423, 10, -4 },
            { -10491, 10, -4 },
            { 8015, 10, -4 },
            { 31305, 10, -4 },
            { 4928, 10, -3 },
            { 47398, 10, -4 },
            { 71762, 10, -4 },
            { 85284, 10, -4 }
          },
          y {
            { 24949, 10, -4 },
            { -29781, 10, -4 },
            { 5787, 10, -4 },
            { 11864, 10, -4 },
            { 2392, 10, -4 },
            { -3067, 10, -4 },
            { -1102, 10, -3 },
            { -7058, 10, -4 },
            { 15631, 10, -4 },
            { -7379, 10, -4 },
            { 14101, 10, -4 },
            { 1029, 10, -4 },
            { -10844, 10, -4 },
            { 1149, 10, -3 },
            { -12201, 10, -4 },
            { 10134, 10, -4 },
            { -1711, 10, -4 },
            { -13986, 10, -4 },
            { 416, 10, -4 },
            { 1125, 10, -4 },
            { 11709, 10, -4 },
            { -11519, 10, -4 },
            { 11039, 10, -4 },
            { -12189, 10, -4 },
            { -91, 10, -3 },
            { -1721, 10, -3 },
            { -3739, 10, -4 },
            { 2103, 10, -3 },
            { 21503, 10, -4 },
            { -13492, 10, -4 },
            { -11757, 10, -4 },
            { 9854, 10, -4 },
            { 23888, 10, -4 },
            { -19052, 10, -4 },
            { 20817, 10, -4 },
            { -21314, 10, -4 },
            { 18372, 10, -4 },
            { 5894, 10, -4 },
            { -1907, 10, -3 },
            { 21011, 10, -4 },
            { -20411, 10, -4 },
            { -21463, 10, -4 },
            { -1575, 10, -4 }
          },
          z {
            { -5322, 10, -4 },
            { -6359, 10, -4 },
            { -1417, 10, -4 },
            { 3153, 10, -4 },
            { 802, 10, -4 },
            { -161, 10, -4 },
            { -1791, 10, -4 },
            { -7079, 10, -4 },
            { 2709, 10, -4 },
            { -1744, 10, -4 },
            { 7517, 10, -4 },
            { 561, 10, -4 },
            { 4929, 10, -4 },
            { -4057, 10, -4 },
            { 469, 10, -3 },
            { -4297, 10, -4 },
            { 78, 10, -4 },
            { -2484, 10, -4 },
            { 1221, 10, -4 },
            { 857, 10, -4 },
            { -187, 10, -3 },
            { 4651, 10, -4 },
            { -1516, 10, -4 },
            { 5005, 10, -4 },
            { 1922, 10, -4 },
            { -6783, 10, -4 },
            { -17536, 10, -4 },
            { -684, 10, -3 },
            { 10103, 10, -4 },
            { -829, 10, -3 },
            { 8303, 10, -4 },
            { 17622, 10, -4 },
            { 7842, 10, -4 },
            { 8807, 10, -4 },
            { -7661, 10, -4 },
            { 8812, 10, -4 },
            { -7951, 10, -4 },
            { -768, 10, -4 },
            { -4013, 10, -4 },
            { -4603, 10, -4 },
            { 7531, 10, -4 },
            { 7776, 10, -4 },
            { 226, 10, -3 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0022D11800000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 959591, 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 { 45708, 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 {
                "10 15 17894632565271443008",
                "10050765 1 18051976913774787121",
                "10299344 5 18412544310125764225",
                "10319688 140 13757530881013602924",
                "11315181 36 18411982465060268761",
                "11638347 137 16950280676811749722",
                "11719270 70 18201998798791113094",
                "13533116 47 17240756225616560314",
                "14251757 52 18409729595446682312",
                "14251764 18 18410855468765803013",
                "14251764 46 17022903445669900267",
                "14849402 71 18339927111920044889",
                "14933364 13 18334576841526351160",
                "15183329 4 17988928859522112200",
                "15419008 47 15936402351675254021",
                "15461852 350 18060139881620994223",
                "1577012 14 18412541042104116550",
                "15840311 113 18187087274277862020",
                "15849732 13 13984665845352923971",
                "16120349 18 18261108617114962708",
                "16989713 51 17202191001971352399",
                "18335252 98 18341899593668891323",
                "19611394 137 18042137612415531275",
                "20157964 124 18410293593340397118",
                "20281389 69 18113898252008638948",
                "21033648 29 18270105929497075656",
                "21150785 3 15338834257747746801",
                "21792934 111 18342447137764357680",
                "22224240 67 18186519908032572978",
                "23559900 14 18338229487915770945",
                "23576562 1 17915456318821591076",
                "24771293 8 18409172091411650157",
                "335352 9 18410855481608338317",
                "34797466 226 18343305851654758502",
                "397830 11 15937273233335253481",
                "4073 2 18186806914990854634",
                "4325135 7 18341891888217500487",
                "4339292 15 16414901059984414151",
                "445580 37 17489877011917865577",
                "5283156 175 11024113148490596242",
                "5758199 1 18413671309665521499",
                "59682541 35 17967821561280303705",
                "59682541 52 16916800548394739334",
                "59755656 520 18187357753310658379",
                "67123 10 18408603682448734995"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 49353, 10, -2 },
                { 2576, 10, -2 },
                { 217, 10, -2 },
                { 75, 10, -2 },
                { 246, 10, -2 },
                { 45, 10, -2 },
                { -1, 10, -2 },
                { -1094, 10, -2 },
                { 72, 10, -2 },
                { -184, 10, -2 },
                { -3, 10, -1 },
                { 11, 10, -2 },
                { 4, 10, -2 },
                { -109, 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 { 1029957, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2819, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            19,
            31,
            44,
            43,
            10,
            26,
            42,
            37,
            2,
            35,
            6,
            20,
            11,
            18,
            39,
            3,
            48,
            28,
            27,
            17,
            38,
            13,
            5,
            21,
            30,
            36,
            41,
            33,
            46,
            29,
            14,
            7,
            9,
            34,
            8,
            15,
            16,
            45,
            23,
            12,
            24,
            32,
            4,
            22,
            47,
            40,
            25
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "35",
        "1 -0.18",
        "10 0.28",
        "11 0.28",
        "12 0.1",
        "13 -0.15",
        "14 -0.15",
        "15 -0.15",
        "16 -0.15",
        "17 0.12",
        "18 0.5",
        "19 0.09",
        "2 -0.38",
        "20 0.54",
        "21 -0.15",
        "22 -0.15",
        "23 0.18",
        "24 -0.15",
        "25 -0.15",
        "3 -0.56",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.37",
        "39 0.37",
        "4 -0.57",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "5 -0.84",
        "6 -0.55",
        "7 -0.49",
        "8 0.37",
        "9 0.37"
      }
    },
    {
      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 { 72, 10, -1 }
    },
    {
      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 {
        "9",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 cation",
        "1 6 donor",
        "1 7 donor",
        "6 12 13 14 15 16 17 rings",
        "6 19 21 22 23 24 25 rings",
        "6 3 5 8 9 10 11 rings"
      }
    }
  },
  count {
    heavy-atom 25,
    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 5
  }
}