PC-Compound ::= {
  id {
    id cid 53377402
  },
  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
    },
    element {
      s,
      s,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      21,
      22,
      23,
      23,
      24,
      24,
      25
    },
    aid2 {
      13,
      18,
      20,
      10,
      14,
      19,
      37,
      19,
      22,
      25,
      21,
      18,
      20,
      36,
      20,
      21,
      38,
      11,
      15,
      16,
      12,
      26,
      27,
      13,
      17,
      14,
      28,
      29,
      30,
      31,
      32,
      33,
      34,
      35,
      18,
      19,
      22,
      23,
      24,
      39,
      25,
      40,
      41
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { -14394, 10, -4 },
            { 14034, 10, -4 },
            { -53529, 10, -4 },
            { -20712, 10, -4 },
            { -1189, 10, -4 },
            { 57346, 10, -4 },
            { 29196, 10, -4 },
            { 7021, 10, -4 },
            { 30193, 10, -4 },
            { -53915, 10, -4 },
            { -41685, 10, -4 },
            { -29182, 10, -4 },
            { -2978, 10, -3 },
            { -42386, 10, -4 },
            { -66759, 10, -4 },
            { -54769, 10, -4 },
            { -15729, 10, -4 },
            { -6665, 10, -4 },
            { -11674, 10, -4 },
            { 16748, 10, -4 },
            { 35619, 10, -4 },
            { 50449, 10, -4 },
            { 59092, 10, -4 },
            { 72135, 10, -4 },
            { 70534, 10, -4 },
            { -43132, 10, -4 },
            { -40799, 10, -4 },
            { -43923, 10, -4 },
            { -42307, 10, -4 },
            { -66855, 10, -4 },
            { -67856, 10, -4 },
            { -75587, 10, -4 },
            { -56455, 10, -4 },
            { -45635, 10, -4 },
            { -6295, 10, -3 },
            { 10913, 10, -4 },
            { -17779, 10, -4 },
            { 36938, 10, -4 },
            { 56381, 10, -4 },
            { 81527, 10, -4 },
            { 77405, 10, -4 }
          },
          y {
            { -191, 10, -2 },
            { -29067, 10, -4 },
            { -119, 10, -2 },
            { 26236, 10, -4 },
            { 25014, 10, -4 },
            { -8293, 10, -4 },
            { 11837, 10, -4 },
            { -4256, 10, -4 },
            { -9873, 10, -4 },
            { 1967, 10, -4 },
            { 948, 10, -3 },
            { 1491, 10, -4 },
            { -11986, 10, -4 },
            { -19617, 10, -4 },
            { 7746, 10, -4 },
            { 332, 10, -3 },
            { 6032, 10, -4 },
            { -4158, 10, -4 },
            { 19538, 10, -4 },
            { -13849, 10, -4 },
            { 2161, 10, -4 },
            { 268, 10, -3 },
            { 12589, 10, -4 },
            { 7368, 10, -4 },
            { -536, 10, -3 },
            { 10957, 10, -4 },
            { 19359, 10, -4 },
            { -21964, 10, -4 },
            { -29025, 10, -4 },
            { 6442, 10, -4 },
            { 1841, 10, -3 },
            { 2472, 10, -4 },
            { 13724, 10, -4 },
            { -83, 10, -4 },
            { -2801, 10, -4 },
            { 5089, 10, -4 },
            { 35402, 10, -4 },
            { -16919, 10, -4 },
            { 22366, 10, -4 },
            { 12266, 10, -4 },
            { -13186, 10, -4 }
          },
          z {
            { -3028, 10, -4 },
            { 10949, 10, -4 },
            { 1005, 10, -4 },
            { 13034, 10, -4 },
            { 1456, 10, -4 },
            { 1701, 10, -4 },
            { -5815, 10, -4 },
            { 445, 10, -4 },
            { 2949, 10, -4 },
            { -3032, 10, -4 },
            { 2833, 10, -4 },
            { 1131, 10, -4 },
            { -1687, 10, -4 },
            { -3819, 10, -4 },
            { 307, 10, -3 },
            { -18319, 10, -4 },
            { 2299, 10, -4 },
            { 265, 10, -4 },
            { 5277, 10, -4 },
            { 4414, 10, -4 },
            { -1847, 10, -4 },
            { -2385, 10, -4 },
            { -6429, 10, -4 },
            { -472, 10, -3 },
            { 249, 10, -4 },
            { 13617, 10, -4 },
            { -183, 10, -3 },
            { -14401, 10, -4 },
            { 1777, 10, -4 },
            { 13954, 10, -4 },
            { 842, 10, -4 },
            { -728, 10, -4 },
            { -21299, 10, -4 },
            { -233, 10, -2 },
            { -22284, 10, -4 },
            { -543, 10, -4 },
            { 14938, 10, -4 },
            { 5853, 10, -4 },
            { -10153, 10, -4 },
            { -6844, 10, -4 },
            { 3115, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.05.21"
              },
              value sval "032E797A00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 705509, 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 { 66124, 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 {
                "10411042 1 18054225703634705703",
                "10730089 173 18413671313913028918",
                "10906281 52 18200880548789892147",
                "10968037 39 18411418419104170887",
                "11135926 11 18335696114024706927",
                "11315181 36 18272093824259300216",
                "11524674 6 15985104128021061855",
                "11578080 2 17387959894657281573",
                "12107698 1 17561080311307113152",
                "12166972 35 18040719199218529348",
                "12236239 1 18333168379773491966",
                "12788726 201 18059292046592272481",
                "12838862 33 18337936948538829036",
                "13533116 47 17022891317046293074",
                "13631057 29 18263924500864601395",
                "13782708 43 16271922753055415278",
                "13911987 19 18340473488306003047",
                "13914758 101 17022895714734360596",
                "14251752 14 18113329799922530252",
                "15183329 4 18335415768486783828",
                "15927050 60 17550667055533822316",
                "16087824 20 18268995298648298305",
                "18681886 176 18337667624509557920",
                "20642791 35 18272923955728324961",
                "21236236 1 18202286862120763001",
                "21267235 1 18340492265517983083",
                "221357 26 18060138739497394360",
                "23402539 116 18343299292638453646",
                "23559900 14 18270674397713787033",
                "3004659 81 18333729152363363760",
                "335352 9 18342453747734635725",
                "34797466 226 17203334433950299452",
                "34934 24 18411134723714166919",
                "350125 39 18410292519229210592",
                "3545911 37 18409167701532618886",
                "4073 2 17822579416794069066",
                "4325135 7 18410293596885927580",
                "4340502 62 16878229688439012203",
                "5486654 2 18411136948006027442",
                "59755656 215 18341898468107794390",
                "59755656 520 17458340870765381858",
                "6138700 20 18410013238532076940",
                "7226269 152 18410856564467591305"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 48288, 10, -2 },
                { 1779, 10, -2 },
                { 242, 10, -2 },
                { 94, 10, -2 },
                { 1729, 10, -2 },
                { 4, 10, -1 },
                { 12, 10, -2 },
                { -309, 10, -2 },
                { 376, 10, -2 },
                { -51, 10, -2 },
                { -71, 10, -2 },
                { -73, 10, -2 },
                { -1, 10, -1 },
                { -114, 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 { 1014615, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2743, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            1,
            28,
            16,
            19,
            29,
            41,
            25,
            2,
            3,
            38,
            35,
            39,
            32,
            18,
            31,
            9,
            7,
            11,
            22,
            23,
            10,
            5,
            27,
            13,
            17,
            40,
            24,
            14,
            36,
            4,
            26,
            6,
            20,
            8,
            33,
            15,
            34,
            37,
            12,
            30,
            21
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "29",
        "1 -0.08",
        "10 0.28",
        "11 0.18",
        "12 -0.18",
        "13 -0.14",
        "14 0.46",
        "17 -0.09",
        "18 0.1",
        "19 0.81",
        "2 -0.38",
        "20 0.5",
        "21 0.71",
        "22 0.05",
        "23 -0.15",
        "24 -0.15",
        "25 -0.01",
        "3 -0.56",
        "36 0.37",
        "37 0.5",
        "38 0.37",
        "39 0.15",
        "4 -0.65",
        "40 0.15",
        "41 0.15",
        "5 -0.57",
        "6 -0.28",
        "7 -0.57",
        "8 -0.49",
        "9 -0.49"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 68, 10, -1 }
    },
    {
      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 {
        "13",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 donor",
        "1 9 donor",
        "3 10 15 16 hydrophobe",
        "3 4 5 19 anion",
        "5 1 12 13 17 18 rings",
        "5 6 22 23 24 25 rings",
        "6 3 10 11 12 13 14 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 11
  }
}