PC-Compound ::= {
  id {
    id cid 5735
  },
  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
    },
    element {
      cl,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      17,
      17,
      17,
      18,
      19,
      21,
      22,
      22,
      23,
      23,
      24,
      25,
      25,
      26,
      26
    },
    aid2 {
      27,
      15,
      16,
      16,
      20,
      11,
      12,
      16,
      13,
      14,
      17,
      15,
      20,
      21,
      18,
      23,
      19,
      24,
      21,
      26,
      13,
      28,
      29,
      14,
      30,
      31,
      32,
      33,
      34,
      35,
      18,
      36,
      37,
      38,
      39,
      19,
      20,
      22,
      25,
      40,
      24,
      41,
      42,
      27,
      43,
      27,
      44
    },
    order {
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single
    }
  },
  stereo {
    tetrahedral {
      center 15,
      above 2,
      top 7,
      bottom 18,
      below 36,
      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,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      conformers {
        {
          x {
            { -61898, 10, -4 },
            { 2421, 10, -4 },
            { 16032, 10, -4 },
            { -22506, 10, -4 },
            { 23878, 10, -4 },
            { 46166, 10, -4 },
            { -16669, 10, -4 },
            { 14003, 10, -4 },
            { 17, 10, -2 },
            { -37378, 10, -4 },
            { 21697, 10, -4 },
            { 36616, 10, -4 },
            { 33711, 10, -4 },
            { 48304, 10, -4 },
            { -5266, 10, -4 },
            { 14241, 10, -4 },
            { 57545, 10, -4 },
            { 2723, 10, -4 },
            { -3032, 10, -4 },
            { -15268, 10, -4 },
            { -27453, 10, -4 },
            { -27446, 10, -4 },
            { 19103, 10, -4 },
            { 13111, 10, -4 },
            { -38178, 10, -4 },
            { -47643, 10, -4 },
            { -48512, 10, -4 },
            { 12676, 10, -4 },
            { 20089, 10, -4 },
            { 36087, 10, -4 },
            { 38048, 10, -4 },
            { 32071, 10, -4 },
            { 34332, 10, -4 },
            { 49483, 10, -4 },
            { 57484, 10, -4 },
            { -8796, 10, -4 },
            { 56144, 10, -4 },
            { 66755, 10, -4 },
            { 59024, 10, -4 },
            { -19622, 10, -4 },
            { 28255, 10, -4 },
            { 17387, 10, -4 },
            { -3838, 10, -3 },
            { -55381, 10, -4 }
          },
          y {
            { -29779, 10, -4 },
            { -5863, 10, -4 },
            { -3113, 10, -4 },
            { 226, 10, -2 },
            { -14185, 10, -4 },
            { -21171, 10, -4 },
            { 7157, 10, -4 },
            { 22058, 10, -4 },
            { 36541, 10, -4 },
            { 719, 10, -4 },
            { -19219, 10, -4 },
            { -17992, 10, -4 },
            { -16221, 10, -4 },
            { -14976, 10, -4 },
            { 5785, 10, -4 },
            { -7355, 10, -4 },
            { -18567, 10, -4 },
            { 18068, 10, -4 },
            { 25153, 10, -4 },
            { 18495, 10, -4 },
            { -1614, 10, -4 },
            { -12384, 10, -4 },
            { 33594, 10, -4 },
            { 40649, 10, -4 },
            { -21215, 10, -4 },
            { -8077, 10, -4 },
            { -19091, 10, -4 },
            { -14883, 10, -4 },
            { -30039, 10, -4 },
            { -28734, 10, -4 },
            { -12809, 10, -4 },
            { -21061, 10, -4 },
            { -5399, 10, -4 },
            { -4103, 10, -4 },
            { -18886, 10, -4 },
            { 5688, 10, -4 },
            { -23542, 10, -4 },
            { -22638, 10, -4 },
            { -786, 10, -3 },
            { -14296, 10, -4 },
            { 37072, 10, -4 },
            { 49858, 10, -4 },
            { -29694, 10, -4 },
            { -5872, 10, -4 }
          },
          z {
            { -1663, 10, -4 },
            { 6291, 10, -4 },
            { 24453, 10, -4 },
            { -16816, 10, -4 },
            { 559, 10, -3 },
            { -10905, 10, -4 },
            { 321, 10, -4 },
            { 12531, 10, -4 },
            { -8779, 10, -4 },
            { -9109, 10, -4 },
            { -7987, 10, -4 },
            { 11635, 10, -4 },
            { -16962, 10, -4 },
            { 2261, 10, -4 },
            { 9512, 10, -4 },
            { 1305, 10, -3 },
            { -19711, 10, -4 },
            { 6557, 10, -4 },
            { -3685, 10, -4 },
            { -7927, 10, -4 },
            { -166, 10, -4 },
            { 8617, 10, -4 },
            { 7584, 10, -4 },
            { -281, 10, -3 },
            { 8201, 10, -4 },
            { -9222, 10, -4 },
            { -859, 10, -4 },
            { -12402, 10, -4 },
            { -7186, 10, -4 },
            { 13792, 10, -4 },
            { 21173, 10, -4 },
            { -26664, 10, -4 },
            { -18733, 10, -4 },
            { 1257, 10, -4 },
            { 6807, 10, -4 },
            { 19894, 10, -4 },
            { -29372, 10, -4 },
            { -15394, 10, -4 },
            { -21527, 10, -4 },
            { 15864, 10, -4 },
            { 12231, 10, -4 },
            { -6596, 10, -4 },
            { 14996, 10, -4 },
            { -16513, 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 "0000166700000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 762212, 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 { 45797, 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 {
                "11477941 20 18195550129340383828",
                "11488393 25 18193286405964254656",
                "11578080 2 16156758745193750925",
                "11640471 11 16883022283783899264",
                "12422481 6 17981572126527059696",
                "12553582 1 18334858264800060939",
                "12788726 201 17972882462303764001",
                "13009979 54 18060149738639341737",
                "133893 2 18121526757960439593",
                "13533116 47 18056479676680497083",
                "13757389 114 17910130022524971545",
                "14251740 57 18198339757501539651",
                "14251757 5 18190744124717291581",
                "14251764 30 18202290177677617398",
                "14739800 52 11386628750940515023",
                "14790565 3 17545596751756656944",
                "15324884 4 17985799615206645616",
                "15475509 8 18198341746155462621",
                "17357779 13 18200297841132607383",
                "17492 54 18190478236403673548",
                "1813 80 18342742909537170234",
                "19319366 153 17099181906049323601",
                "20028762 73 17113540874820158967",
                "20645477 70 18192139619953152635",
                "20693207 138 18041265652297174159",
                "21344244 246 18195538201852341708",
                "22182313 1 18266433516988223264",
                "2260408 40 18130793411920718067",
                "23557571 272 18126564518749615442",
                "23559900 14 18337661010418170929",
                "255183 451 18339928237812945295",
                "4017518 198 17693386946828724684",
                "4280585 95 18408878529948367602",
                "46194498 28 18264201594705053543",
                "469060 322 18269573657994311738",
                "59755656 215 18045780345334693365",
                "621550 5 17917712349420084514",
                "6669772 16 17908711970742864156",
                "6823239 73 18335409197376718803",
                "9709674 26 18044083778114472683"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 51002, 10, -2 },
                { 1084, 10, -2 },
                { 461, 10, -2 },
                { 162, 10, -2 },
                { 536, 10, -2 },
                { 456, 10, -2 },
                { -4, 10, -2 },
                { -1464, 10, -2 },
                { 368, 10, -2 },
                { -207, 10, -2 },
                { 92, 10, -2 },
                { -143, 10, -2 },
                { -33, 10, -2 },
                { 179, 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 { 1102013, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2808, 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,
            24,
            23,
            32,
            36,
            31,
            22,
            5,
            19,
            29,
            21,
            28,
            35,
            15,
            18,
            13,
            9,
            27,
            16,
            30,
            33,
            26,
            11,
            8,
            25,
            12,
            17,
            7,
            3,
            6,
            20,
            2,
            4,
            34,
            10,
            14
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "32",
        "1 -0.18",
        "10 -0.62",
        "11 0.3",
        "12 0.3",
        "13 0.27",
        "14 0.27",
        "15 0.72",
        "16 0.78",
        "17 0.27",
        "18 0.17",
        "19 0.4",
        "2 -0.43",
        "20 0.54",
        "21 0.43",
        "22 -0.15",
        "23 0.16",
        "24 0.16",
        "25 -0.15",
        "26 0.16",
        "27 0.18",
        "3 -0.57",
        "4 -0.57",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "5 -0.66",
        "6 -0.81",
        "7 -0.48",
        "8 -0.62",
        "9 -0.62"
      }
    },
    {
      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 { 56, 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 3 acceptor",
        "1 4 acceptor",
        "1 6 cation",
        "1 8 acceptor",
        "1 9 acceptor",
        "5 7 15 18 19 20 rings",
        "6 10 21 22 25 26 27 rings",
        "6 5 6 11 12 13 14 rings",
        "6 8 9 18 19 23 24 rings"
      }
    }
  },
  count {
    heavy-atom 27,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}