PC-Compound ::= {
  id {
    id cid 5711404
  },
  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
    },
    element {
      br,
      br,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      13,
      14,
      15,
      15,
      16,
      17,
      18,
      20,
      20,
      20
    },
    aid2 {
      17,
      18,
      19,
      30,
      14,
      21,
      7,
      12,
      24,
      13,
      25,
      12,
      21,
      10,
      16,
      21,
      29,
      13,
      14,
      15,
      16,
      22,
      17,
      18,
      23,
      20,
      19,
      19,
      26,
      27,
      28
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 11,
      ltop 14,
      lbottom 15,
      right 13,
      rtop 7,
      rbottom 22,
      parity same,
      type planar
    }
  },
  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
      },
      conformers {
        {
          x {
            { 39985, 10, -4 },
            { 53248, 10, -4 },
            { 57295, 10, -4 },
            { 12674, 10, -4 },
            { -39512, 10, -4 },
            { -18448, 10, -4 },
            { -5706, 10, -4 },
            { -28588, 10, -4 },
            { -53457, 10, -4 },
            { -51971, 10, -4 },
            { 17378, 10, -4 },
            { -29311, 10, -4 },
            { 4702, 10, -4 },
            { 20934, 10, -4 },
            { 27636, 10, -4 },
            { -42795, 10, -4 },
            { 35253, 10, -4 },
            { 40291, 10, -4 },
            { 44056, 10, -4 },
            { -4375, 10, -3 },
            { -39915, 10, -4 },
            { 1817, 10, -4 },
            { 24773, 10, -4 },
            { -19454, 10, -4 },
            { -4027, 10, -4 },
            { -54109, 10, -4 },
            { -37603, 10, -4 },
            { -40381, 10, -4 },
            { -60537, 10, -4 },
            { 58361, 10, -4 }
          },
          y {
            { 27388, 10, -4 },
            { -21167, 10, -4 },
            { 6304, 10, -4 },
            { 13651, 10, -4 },
            { 24143, 10, -4 },
            { -9352, 10, -4 },
            { -4708, 10, -4 },
            { 7878, 10, -4 },
            { -4613, 10, -4 },
            { 7008, 10, -4 },
            { -6956, 10, -4 },
            { -333, 10, -3 },
            { -11181, 10, -4 },
            { 6462, 10, -4 },
            { -14885, 10, -4 },
            { -9908, 10, -4 },
            { 1064, 10, -3 },
            { -1051, 10, -3 },
            { 2497, 10, -4 },
            { -22881, 10, -4 },
            { 13518, 10, -4 },
            { -20862, 10, -4 },
            { -24585, 10, -4 },
            { -18016, 10, -4 },
            { 4383, 10, -4 },
            { -26395, 10, -4 },
            { -30471, 10, -4 },
            { -21459, 10, -4 },
            { 10893, 10, -4 },
            { 1511, 10, -3 }
          },
          z {
            { -1152, 10, -3 },
            { 1531, 10, -3 },
            { 3021, 10, -4 },
            { -11667, 10, -4 },
            { 15477, 10, -4 },
            { -8056, 10, -4 },
            { -7364, 10, -4 },
            { 3918, 10, -4 },
            { 909, 10, -4 },
            { 7517, 10, -4 },
            { -518, 10, -4 },
            { -2582, 10, -4 },
            { -1632, 10, -4 },
            { -6133, 10, -4 },
            { 5881, 10, -4 },
            { -4095, 10, -4 },
            { -4587, 10, -4 },
            { 6917, 10, -4 },
            { 1557, 10, -4 },
            { -11602, 10, -4 },
            { 9249, 10, -4 },
            { 2381, 10, -4 },
            { 9866, 10, -4 },
            { -13259, 10, -4 },
            { -11522, 10, -4 },
            { -11792, 10, -4 },
            { -669, 10, -3 },
            { -21906, 10, -4 },
            { 11326, 10, -4 },
            { -978, 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 "0057262C00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 533113, 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 { 62586, 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 {
                "10354089 29 18334297569851870218",
                "10595046 47 18339360871883511267",
                "10912923 1 18411135861394924367",
                "12107183 9 17908143179021691811",
                "12236239 1 18341891913702538878",
                "12596602 18 18114183055780033931",
                "12616971 3 18335702728231754851",
                "12788726 201 17839176655820216774",
                "13167823 11 18410854373681245263",
                "13533116 47 18260264182993223491",
                "13785724 45 17978792303666936802",
                "13911852 28 17752751447564285778",
                "14251764 18 18409442597220851378",
                "14341114 176 18334297556476741315",
                "14341114 328 18413672400476418971",
                "14386348 63 15719392836812184579",
                "14739800 52 17986662865501319016",
                "14849402 71 18264207084175028272",
                "15250474 111 18340756126475922439",
                "15475509 8 18268448871301079012",
                "15880784 105 17603870022488907347",
                "17834072 33 18336545009757019391",
                "17844677 252 17967809414463775348",
                "19377110 9 18340495555573825371",
                "20511986 3 18339346501223820825",
                "20739085 24 18113624465097072660",
                "21033648 29 16370994235359231487",
                "21065198 48 18410854373638741951",
                "21267235 1 18115019707489643074",
                "23557571 272 17203618085541369261",
                "23559900 14 12180138621963220999",
                "341906 21 17775569723384657280",
                "34797466 226 16486978452492474401",
                "38570 142 18044116741978050436",
                "474 4 18260832626172730602",
                "5104073 3 18409449202015363915",
                "5281201 14 13614253576405183282",
                "573450 72 18343578538685405875",
                "67856867 119 18339076098409236864",
                "9849439 229 16912584870126734937"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 40154, 10, -2 },
                { 1432, 10, -2 },
                { 255, 10, -2 },
                { 123, 10, -2 },
                { 615, 10, -2 },
                { 79, 10, -2 },
                { -21, 10, -2 },
                { -103, 10, -2 },
                { -321, 10, -2 },
                { -222, 10, -2 },
                { -2, 10, -2 },
                { 65, 10, -2 },
                { 15, 10, -2 },
                { -381, 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 { 825419, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2351, 10, -1 }
            }
          }
        }
      },
      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,
            49,
            6,
            51,
            55,
            52,
            54,
            14,
            69,
            28,
            62,
            46,
            7,
            50,
            34,
            27,
            58,
            41,
            60,
            19,
            31,
            17,
            59,
            24,
            40,
            53,
            35,
            63,
            64,
            3,
            9,
            18,
            48,
            67,
            2,
            57,
            43,
            61,
            30,
            45,
            56,
            25,
            39,
            26,
            22,
            11,
            32,
            37,
            29,
            33,
            16,
            4,
            13,
            47,
            20,
            42,
            66,
            5,
            12,
            68,
            36,
            21,
            15,
            65,
            10,
            70,
            44,
            8,
            23,
            38
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "27",
        "1 -0.11",
        "10 -0.37",
        "11 0.01",
        "12 0.5",
        "13 -0.05",
        "14 0.54",
        "15 -0.15",
        "16 0.39",
        "17 0.12",
        "18 0.11",
        "19 0.08",
        "2 -0.11",
        "20 0.06",
        "21 0.84",
        "22 0.15",
        "23 0.15",
        "24 0.4",
        "25 0.4",
        "29 0.37",
        "3 -0.53",
        "30 0.45",
        "4 -0.57",
        "5 -0.57",
        "6 -0.45",
        "7 -0.5",
        "8 -0.66",
        "9 -0.51"
      }
    },
    {
      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 { 3, 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 {
        "12",
        "1 1 hydrophobe",
        "1 10 donor",
        "1 2 hydrophobe",
        "1 3 donor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 donor",
        "1 7 donor",
        "1 8 donor",
        "1 9 acceptor",
        "6 11 14 15 17 18 19 rings",
        "6 8 9 10 12 16 21 rings"
      }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 72
  }
}