PC-Compound ::= {
  id {
    id cid 705514
  },
  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
    },
    element {
      o,
      o,
      o,
      n,
      n,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      23,
      23,
      23,
      24,
      24,
      24,
      25,
      25,
      25
    },
    aid2 {
      12,
      24,
      17,
      23,
      17,
      6,
      10,
      26,
      8,
      14,
      7,
      9,
      8,
      11,
      12,
      14,
      17,
      13,
      27,
      28,
      15,
      29,
      16,
      18,
      19,
      30,
      16,
      31,
      32,
      20,
      33,
      21,
      34,
      22,
      35,
      22,
      36,
      37,
      25,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { -52645, 10, -4 },
            { 7192, 10, -4 },
            { 11136, 10, -4 },
            { 7854, 10, -4 },
            { -30487, 10, -4 },
            { -5149, 10, -4 },
            { -1638, 10, -3 },
            { -29031, 10, -4 },
            { -6617, 10, -4 },
            { 1968, 10, -3 },
            { -15228, 10, -4 },
            { -40185, 10, -4 },
            { 31354, 10, -4 },
            { -19394, 10, -4 },
            { -2655, 10, -3 },
            { -39043, 10, -4 },
            { 4648, 10, -4 },
            { 34155, 10, -4 },
            { 39195, 10, -4 },
            { 44984, 10, -4 },
            { 50023, 10, -4 },
            { 52917, 10, -4 },
            { 18093, 10, -4 },
            { -59843, 10, -4 },
            { 19322, 10, -4 },
            { 8759, 10, -4 },
            { 18882, 10, -4 },
            { 22553, 10, -4 },
            { -5699, 10, -4 },
            { -21268, 10, -4 },
            { -25626, 10, -4 },
            { -47886, 10, -4 },
            { 28035, 10, -4 },
            { 37023, 10, -4 },
            { 47232, 10, -4 },
            { 56196, 10, -4 },
            { 61345, 10, -4 },
            { 16154, 10, -4 },
            { 27389, 10, -4 },
            { -54379, 10, -4 },
            { -69464, 10, -4 },
            { -61706, 10, -4 },
            { 27548, 10, -4 },
            { 21082, 10, -4 },
            { 1004, 10, -3 }
          },
          y {
            { 5991, 10, -4 },
            { -29605, 10, -4 },
            { -23402, 10, -4 },
            { 4367, 10, -4 },
            { -1005, 10, -3 },
            { -362, 10, -4 },
            { 7865, 10, -4 },
            { 2543, 10, -4 },
            { -13343, 10, -4 },
            { -1707, 10, -4 },
            { 21053, 10, -4 },
            { 10719, 10, -4 },
            { 7702, 10, -4 },
            { -17663, 10, -4 },
            { 29008, 10, -4 },
            { 23832, 10, -4 },
            { -22376, 10, -4 },
            { 16408, 10, -4 },
            { 7581, 10, -4 },
            { 2514, 10, -3 },
            { 16314, 10, -4 },
            { 25094, 10, -4 },
            { -38869, 10, -4 },
            { -387, 10, -4 },
            { -45856, 10, -4 },
            { 12446, 10, -4 },
            { -354, 10, -3 },
            { -10663, 10, -4 },
            { 25594, 10, -4 },
            { -27704, 10, -4 },
            { 39204, 10, -4 },
            { 30042, 10, -4 },
            { 16577, 10, -4 },
            { 806, 10, -4 },
            { 31984, 10, -4 },
            { 16286, 10, -4 },
            { 31897, 10, -4 },
            { -46253, 10, -4 },
            { -33545, 10, -4 },
            { -9115, 10, -4 },
            { -3734, 10, -4 },
            { 6631, 10, -4 },
            { -53061, 10, -4 },
            { -38581, 10, -4 },
            { -51112, 10, -4 }
          },
          z {
            { -3453, 10, -4 },
            { 4447, 10, -4 },
            { -17367, 10, -4 },
            { 2734, 10, -4 },
            { -6555, 10, -4 },
            { -361, 10, -4 },
            { 1243, 10, -4 },
            { -2017, 10, -4 },
            { -5034, 10, -4 },
            { -2429, 10, -4 },
            { 5955, 10, -4 },
            { -416, 10, -4 },
            { -1323, 10, -4 },
            { -7962, 10, -4 },
            { 7457, 10, -4 },
            { 4266, 10, -4 },
            { -6881, 10, -4 },
            { -11776, 10, -4 },
            { 10142, 10, -4 },
            { -1075, 10, -3 },
            { 11168, 10, -4 },
            { 721, 10, -4 },
            { 3883, 10, -4 },
            { 7051, 10, -4 },
            { 17256, 10, -4 },
            { 8756, 10, -4 },
            { -13168, 10, -4 },
            { 3094, 10, -4 },
            { 8484, 10, -4 },
            { -1165, 10, -3 },
            { 11075, 10, -4 },
            { 5421, 10, -4 },
            { -20752, 10, -4 },
            { 18354, 10, -4 },
            { -18878, 10, -4 },
            { 20103, 10, -4 },
            { 1523, 10, -4 },
            { -3976, 10, -4 },
            { 1607, 10, -4 },
            { 10764, 10, -4 },
            { 3075, 10, -4 },
            { 15242, 10, -4 },
            { 17163, 10, -4 },
            { 25249, 10, -4 },
            { 19728, 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 "000AC3EA00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1106439, 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 { 40633, 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 {
                "10090160 65 18408601487446231341",
                "10670039 82 18338814342187123652",
                "12173636 292 18341890839923999860",
                "12236239 1 18114456855286572448",
                "12390115 104 17774459195825722041",
                "12592029 89 18409451366647199779",
                "12788726 201 17758962906476671978",
                "13140716 1 18197495349719193441",
                "13540713 5 18128806466166903679",
                "14767858 380 18199453515614490941",
                "14790565 3 18341338893719456385",
                "14849402 71 18264496087791117306",
                "15463212 79 18265884929785098496",
                "173720 79 18335692875598123808",
                "17980427 23 17554021270066947982",
                "18222031 100 11169908398623201440",
                "18785283 64 18262234409510459794",
                "19319366 153 18410848884728858775",
                "20101258 96 17042333207876322310",
                "21033650 10 18056221252455692964",
                "22149856 69 18196961971063621739",
                "23366157 5 18190465952280371818",
                "23559900 14 17700134292424605591",
                "23598288 3 17689163726585942158",
                "25147074 1 18129362866169046543",
                "283562 15 18267301122104758347",
                "3411729 13 18412263896043009403",
                "350125 39 18269277859069027460",
                "394222 165 18340768143946871482",
                "4340502 62 17530969081689299873",
                "474 4 18334579027332239612",
                "5104073 3 18196099842104527681",
                "67856867 119 18267018354331939441",
                "9981440 41 18335702770928298827"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 48692, 10, -2 },
                { 1082, 10, -2 },
                { 469, 10, -2 },
                { 118, 10, -2 },
                { 189, 10, -2 },
                { 56, 10, -1 },
                { 1, 10, -2 },
                { -984, 10, -2 },
                { 136, 10, -2 },
                { -376, 10, -2 },
                { 143, 10, -2 },
                { -82, 10, -2 },
                { 49, 10, -2 },
                { -145, 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 { 1057411, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2647, 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,
            7,
            9,
            8,
            10,
            2,
            4,
            3,
            5,
            6
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "33",
        "1 -0.36",
        "10 0.51",
        "11 -0.15",
        "12 0.08",
        "13 -0.14",
        "14 0.16",
        "15 -0.15",
        "16 -0.15",
        "17 0.63",
        "18 -0.15",
        "19 -0.15",
        "2 -0.43",
        "20 -0.15",
        "21 -0.15",
        "22 -0.15",
        "23 0.28",
        "24 0.28",
        "26 0.4",
        "29 0.15",
        "3 -0.57",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "4 -0.87",
        "5 -0.62",
        "6 0.1",
        "8 0.31",
        "9 0.09"
      }
    },
    {
      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 { 7, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "8",
        "1 1 acceptor",
        "1 3 acceptor",
        "1 4 cation",
        "1 4 donor",
        "1 5 acceptor",
        "6 13 18 19 20 21 22 rings",
        "6 5 6 7 8 9 14 rings",
        "6 7 8 11 12 15 16 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 4
  }
}