PC-Compound ::= {
  id {
    id cid 1397187
  },
  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,
      44,
      45,
      46
    },
    element {
      cl,
      cl,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      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,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      11,
      11,
      12,
      12,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      20,
      21,
      21,
      21,
      22,
      22,
      22,
      24,
      25,
      25,
      26,
      26,
      27,
      27
    },
    aid2 {
      24,
      28,
      13,
      23,
      12,
      13,
      32,
      15,
      23,
      43,
      8,
      11,
      13,
      10,
      16,
      10,
      14,
      21,
      29,
      14,
      30,
      17,
      18,
      31,
      19,
      20,
      33,
      34,
      35,
      19,
      36,
      20,
      37,
      38,
      39,
      40,
      41,
      42,
      23,
      24,
      25,
      26,
      27,
      44,
      28,
      45,
      28,
      46
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        44,
        45,
        46
      },
      conformers {
        {
          x {
            { 54581, 10, -4 },
            { 93689, 10, -4 },
            { -34806, 10, -4 },
            { 34666, 10, -4 },
            { -27843, 10, -4 },
            { 27665, 10, -4 },
            { -51224, 10, -4 },
            { -58638, 10, -4 },
            { -77821, 10, -4 },
            { -71937, 10, -4 },
            { -57108, 10, -4 },
            { -13932, 10, -4 },
            { -37316, 10, -4 },
            { -70407, 10, -4 },
            { 13787, 10, -4 },
            { -52572, 10, -4 },
            { -8217, 10, -4 },
            { -5834, 10, -4 },
            { 5658, 10, -4 },
            { 8041, 10, -4 },
            { -92041, 10, -4 },
            { 51096, 10, -4 },
            { 36882, 10, -4 },
            { 5966, 10, -3 },
            { 55234, 10, -4 },
            { 72916, 10, -4 },
            { 6849, 10, -3 },
            { 77331, 10, -4 },
            { -77767, 10, -4 },
            { -51434, 10, -4 },
            { -74882, 10, -4 },
            { -31347, 10, -4 },
            { -59871, 10, -4 },
            { -44383, 10, -4 },
            { -4878, 10, -3 },
            { -13687, 10, -4 },
            { -10201, 10, -4 },
            { 1002, 10, -3 },
            { 13505, 10, -4 },
            { -94719, 10, -4 },
            { -98674, 10, -4 },
            { -93826, 10, -4 },
            { 312, 10, -2 },
            { 48467, 10, -4 },
            { 79828, 10, -4 },
            { 71796, 10, -4 }
          },
          y {
            { -27001, 10, -4 },
            { 9943, 10, -4 },
            { 13872, 10, -4 },
            { -12912, 10, -4 },
            { -203, 10, -3 },
            { 2984, 10, -4 },
            { 1617, 10, -4 },
            { 807, 10, -3 },
            { -5551, 10, -4 },
            { 4487, 10, -4 },
            { -842, 10, -3 },
            { -781, 10, -4 },
            { 515, 10, -3 },
            { -12004, 10, -4 },
            { 1722, 10, -4 },
            { 1883, 10, -3 },
            { 8401, 10, -4 },
            { -8715, 10, -4 },
            { 9654, 10, -4 },
            { -7462, 10, -4 },
            { -9387, 10, -4 },
            { -1079, 10, -4 },
            { -4253, 10, -4 },
            { -10753, 10, -4 },
            { 11899, 10, -4 },
            { -7324, 10, -4 },
            { 15328, 10, -4 },
            { 5715, 10, -4 },
            { 9493, 10, -4 },
            { -1352, 10, -3 },
            { -19827, 10, -4 },
            { -8946, 10, -4 },
            { 23226, 10, -4 },
            { 14807, 10, -4 },
            { 26956, 10, -4 },
            { 14937, 10, -4 },
            { -15906, 10, -4 },
            { 16851, 10, -4 },
            { -14, 10, -1 },
            { -8314, 10, -4 },
            { -3051, 10, -4 },
            { -1985, 10, -3 },
            { 9792, 10, -4 },
            { 19461, 10, -4 },
            { -14807, 10, -4 },
            { 25524, 10, -4 }
          },
          z {
            { -4768, 10, -4 },
            { -5552, 10, -4 },
            { -14584, 10, -4 },
            { 14379, 10, -4 },
            { 1271, 10, -4 },
            { -1474, 10, -4 },
            { -3628, 10, -4 },
            { 6268, 10, -4 },
            { 776, 10, -4 },
            { 847, 10, -3 },
            { -11322, 10, -4 },
            { 578, 10, -4 },
            { -6129, 10, -4 },
            { -912, 10, -3 },
            { -795, 10, -4 },
            { 14671, 10, -4 },
            { -8205, 10, -4 },
            { 8677, 10, -4 },
            { -8892, 10, -4 },
            { 799, 10, -3 },
            { 312, 10, -3 },
            { 2988, 10, -4 },
            { 5987, 10, -4 },
            { -1853, 10, -4 },
            { 5289, 10, -4 },
            { -4509, 10, -4 },
            { 2633, 10, -4 },
            { -2266, 10, -4 },
            { 16165, 10, -4 },
            { -19066, 10, -4 },
            { -15195, 10, -4 },
            { 7865, 10, -4 },
            { 21557, 10, -4 },
            { 20723, 10, -4 },
            { 8386, 10, -4 },
            { -14826, 10, -4 },
            { 15563, 10, -4 },
            { -15777, 10, -4 },
            { 14619, 10, -4 },
            { 13687, 10, -4 },
            { -2851, 10, -4 },
            { 414, 10, -4 },
            { -8161, 10, -4 },
            { 9166, 10, -4 },
            { -8333, 10, -4 },
            { 4442, 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 "001551C300000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 962084, 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 { 35522, 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 16370723747077785584",
                "10162869 55 13118284806407254586",
                "10299344 5 18059855068979849607",
                "10319688 140 18117272563359556986",
                "11135926 11 12751240281562790621",
                "11315181 36 18412262836198748785",
                "11719270 70 14562525168067895656",
                "12082328 90 17918275329232710469",
                "12166972 35 18343300379360631969",
                "12236239 1 18273495654440171153",
                "12516196 113 18334855013341083844",
                "13533116 47 18201435836284735466",
                "13617811 41 17094963234641819494",
                "14118638 360 17168136793652162944",
                "14123256 10 17530963583434990671",
                "14251764 18 18410572894240333453",
                "14251764 46 18410856572524691462",
                "14512766 119 17169818973476262101",
                "14849402 71 18270963560940829769",
                "14856354 85 17632291311719545303",
                "14933364 13 18131349704548378632",
                "15183329 4 18201434753314452466",
                "15419008 47 16877935057756246709",
                "15716309 27 18273493473187608991",
                "15728490 51 18187364367792071715",
                "15849732 13 18040715878770751687",
                "18335252 98 18409166602290023062",
                "18365409 1 18115030835027830786",
                "21095086 128 18272650147073006446",
                "21150785 3 18409165519657590470",
                "21267235 1 18113620093305479797",
                "21365058 27 18273213101738782983",
                "21772524 286 17559126380614113705",
                "21792961 116 15626230086998566025",
                "220451 1 17703500043641055030",
                "22224240 67 17894630365778695930",
                "232437 2 18343303661506410318",
                "23516275 137 17702967849612032327",
                "23569943 247 17973723571493809714",
                "24771293 8 18040156201904338716",
                "249057 3 16660649591317775262",
                "28498 318 12247684868178533040",
                "3092352 35 17918275363582094598",
                "335507 130 18334012813182730820",
                "34797466 226 18410293610409028998",
                "4073 2 18336828697080166226",
                "45270241 37 16988566832229274604",
                "5381727 24 17603297143372613226",
                "5758199 1 18334013886877055875",
                "59682541 35 17748829643641906553",
                "67123 10 18412826901683026605",
                "9831232 110 17914621553700410110"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 55827, 10, -2 },
                { 3047, 10, -2 },
                { 167, 10, -2 },
                { 11, 10, -1 },
                { 6, 10, -2 },
                { 42, 10, -2 },
                { 1, 10, -2 },
                { 59, 10, -2 },
                { -103, 10, -2 },
                { -137, 10, -2 },
                { 5, 10, -2 },
                { 8, 10, -1 },
                { -1, 10, -1 },
                { -87, 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 { 1197078, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3097, 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 {
            2,
            18,
            24,
            19,
            23,
            3,
            20,
            17,
            1,
            4,
            21,
            8,
            22,
            6,
            10,
            5,
            15,
            16,
            7,
            9,
            14,
            13,
            12,
            11
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "40",
        "1 -0.18",
        "10 -0.15",
        "11 -0.15",
        "12 0.12",
        "13 0.54",
        "14 -0.15",
        "15 0.12",
        "16 0.14",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.18",
        "20 -0.15",
        "21 0.14",
        "22 0.09",
        "23 0.54",
        "24 0.18",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 0.18",
        "29 0.15",
        "3 -0.57",
        "30 0.15",
        "31 0.15",
        "32 0.37",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.57",
        "43 0.37",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "5 -0.55",
        "6 -0.55",
        "7 0.09",
        "8 -0.14",
        "9 -0.14"
      }
    },
    {
      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 { 6, 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 3 acceptor",
        "1 4 acceptor",
        "1 5 donor",
        "1 6 donor",
        "6 12 15 17 18 19 20 rings",
        "6 22 24 25 26 27 28 rings",
        "6 7 8 9 10 11 14 rings"
      }
    }
  },
  count {
    heavy-atom 28,
    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 4
  }
}