PC-Compound ::= {
  id {
    id cid 6298851
  },
  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,
      47
    },
    element {
      s,
      s,
      o,
      o,
      o,
      n,
      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,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      13,
      13,
      13,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      22,
      23,
      23,
      23,
      24,
      24,
      24
    },
    aid2 {
      14,
      15,
      14,
      12,
      20,
      23,
      21,
      24,
      10,
      12,
      14,
      8,
      10,
      25,
      26,
      9,
      27,
      28,
      11,
      31,
      32,
      29,
      30,
      13,
      33,
      34,
      15,
      35,
      36,
      37,
      16,
      17,
      38,
      18,
      19,
      20,
      39,
      22,
      40,
      21,
      22,
      41,
      42,
      43,
      44,
      45,
      46,
      47
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 15,
      ltop 1,
      lbottom 12,
      right 16,
      rtop 38,
      rbottom 17,
      parity opposite,
      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,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      conformers {
        {
          x {
            { -20889, 10, -4 },
            { -48779, 10, -4 },
            { -4455, 10, -4 },
            { 33616, 10, -4 },
            { 48445, 10, -4 },
            { -25987, 10, -4 },
            { -38706, 10, -4 },
            { -27816, 10, -4 },
            { -33807, 10, -4 },
            { -33016, 10, -4 },
            { -23319, 10, -4 },
            { -12103, 10, -4 },
            { -2914, 10, -3 },
            { -32513, 10, -4 },
            { -7682, 10, -4 },
            { 4995, 10, -4 },
            { 16417, 10, -4 },
            { 19623, 10, -4 },
            { 23702, 10, -4 },
            { 30431, 10, -4 },
            { 37874, 10, -4 },
            { 3451, 10, -3 },
            { 2738, 10, -3 },
            { 6122, 10, -3 },
            { -45917, 10, -4 },
            { -44217, 10, -4 },
            { -22534, 10, -4 },
            { -20458, 10, -4 },
            { -26057, 10, -4 },
            { -41065, 10, -4 },
            { -39347, 10, -4 },
            { -41079, 10, -4 },
            { -18064, 10, -4 },
            { -15804, 10, -4 },
            { -34113, 10, -4 },
            { -36457, 10, -4 },
            { -21215, 10, -4 },
            { 7678, 10, -4 },
            { 13852, 10, -4 },
            { 21175, 10, -4 },
            { 40258, 10, -4 },
            { 30059, 10, -4 },
            { 16502, 10, -4 },
            { 30937, 10, -4 },
            { 64086, 10, -4 },
            { 61148, 10, -4 },
            { 68577, 10, -4 }
          },
          y {
            { -29501, 10, -4 },
            { -26179, 10, -4 },
            { -5128, 10, -4 },
            { 17402, 10, -4 },
            { 6101, 10, -4 },
            { -13492, 10, -4 },
            { 7013, 10, -4 },
            { 1653, 10, -3 },
            { 29879, 10, -4 },
            { -6181, 10, -4 },
            { 39893, 10, -4 },
            { -1222, 10, -3 },
            { 53417, 10, -4 },
            { -22367, 10, -4 },
            { -20891, 10, -4 },
            { -21721, 10, -4 },
            { -14375, 10, -4 },
            { -1862, 10, -4 },
            { -20148, 10, -4 },
            { 5082, 10, -4 },
            { -588, 10, -4 },
            { -13203, 10, -4 },
            { 2863, 10, -3 },
            { 3909, 10, -4 },
            { 5195, 10, -4 },
            { 11834, 10, -4 },
            { 12125, 10, -4 },
            { 18314, 10, -4 },
            { -4092, 10, -4 },
            { -12268, 10, -4 },
            { 34329, 10, -4 },
            { 28095, 10, -4 },
            { 35703, 10, -4 },
            { 41395, 10, -4 },
            { 58081, 10, -4 },
            { 52373, 10, -4 },
            { 60143, 10, -4 },
            { -2828, 10, -3 },
            { 2597, 10, -4 },
            { -29968, 10, -4 },
            { -17676, 10, -4 },
            { 29155, 10, -4 },
            { 2807, 10, -3 },
            { 377, 10, -2 },
            { -6622, 10, -4 },
            { 6956, 10, -4 },
            { 9977, 10, -4 }
          },
          z {
            { 14206, 10, -4 },
            { 3432, 10, -4 },
            { -10124, 10, -4 },
            { 10191, 10, -4 },
            { -10406, 10, -4 },
            { -5635, 10, -4 },
            { -10693, 10, -4 },
            { -5626, 10, -4 },
            { -1127, 10, -4 },
            { -15818, 10, -4 },
            { 3759, 10, -4 },
            { -372, 10, -3 },
            { 7572, 10, -4 },
            { 3051, 10, -4 },
            { 7454, 10, -4 },
            { 11523, 10, -4 },
            { 5771, 10, -4 },
            { 10762, 10, -4 },
            { -4493, 10, -4 },
            { 5329, 10, -4 },
            { -5016, 10, -4 },
            { -9927, 10, -4 },
            { 3987, 10, -4 },
            { -4453, 10, -4 },
            { -2643, 10, -4 },
            { -1886, 10, -3 },
            { 2896, 10, -4 },
            { -13555, 10, -4 },
            { -24037, 10, -4 },
            { -20057, 10, -4 },
            { -9488, 10, -4 },
            { 6891, 10, -4 },
            { 12423, 10, -4 },
            { -4084, 10, -4 },
            { -991, 10, -4 },
            { 15645, 10, -4 },
            { 10996, 10, -4 },
            { 19783, 10, -4 },
            { 18826, 10, -4 },
            { -8401, 10, -4 },
            { -1799, 10, -3 },
            { -6612, 10, -4 },
            { 5089, 10, -4 },
            { 8949, 10, -4 },
            { -5297, 10, -4 },
            { 606, 10, -3 },
            { -9801, 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 "00601CE300000003"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 659514, 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 { 40602, 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 {
                "10006869 2 18263637369763601947",
                "10498660 4 18261662740588479895",
                "10670039 82 18333447668791125796",
                "10937287 8 17977100163623808049",
                "1100329 8 17833265320563051466",
                "12236239 1 15213850653510615762",
                "12788726 201 18334571361111243147",
                "14123250 116 18338507526828811273",
                "14251764 75 17766004896016385281",
                "14363568 33 17254295925117321625",
                "14931854 50 18340197484347858029",
                "151778 21 17544194879110779617",
                "19930381 70 17618497023099314425",
                "20465049 17 17549273527619160341",
                "20510252 161 18187640336784356035",
                "21033650 10 18190489137083658790",
                "21864079 5 18194672679810710345",
                "221357 26 18342176708398948958",
                "22182937 141 18338798914558288785",
                "23557571 272 18188493595834526919",
                "23558518 356 18335707095986544097",
                "23845131 108 17829053113878101505",
                "283562 15 18259703411322068003",
                "46194498 28 18130235977027187774",
                "469060 322 17168154463886162075",
                "5048184 11 18122060905868844481",
                "5281201 14 18271813453411243406",
                "5895379 119 18197199383232390152",
                "7808743 9 18337111150876565633"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 47902, 10, -2 },
                { 1039, 10, -2 },
                { 54, 10, -1 },
                { 127, 10, -2 },
                { 856, 10, -2 },
                { 811, 10, -2 },
                { -5, 10, -2 },
                { 17, 10, -1 },
                { -227, 10, -2 },
                { -779, 10, -2 },
                { 224, 10, -2 },
                { -22, 10, -2 },
                { -3, 10, -1 },
                { 46, 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 { 965008, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 284, 10, 0 }
            }
          }
        }
      },
      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 {
            3,
            34,
            73,
            10,
            37,
            47,
            45,
            70,
            21,
            40,
            46,
            74,
            9,
            26,
            59,
            24,
            39,
            69,
            30,
            68,
            6,
            55,
            33,
            54,
            78,
            49,
            61,
            28,
            52,
            77,
            66,
            15,
            11,
            51,
            7,
            31,
            1,
            36,
            62,
            19,
            48,
            71,
            43,
            44,
            38,
            29,
            4,
            65,
            8,
            22,
            60,
            56,
            64,
            72,
            41,
            23,
            18,
            63,
            50,
            53,
            76,
            27,
            12,
            67,
            2,
            14,
            57,
            32,
            58,
            75,
            5,
            25,
            17,
            20,
            35,
            42,
            16,
            13
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "23",
        "1 -0.24",
        "10 0.3",
        "12 0.62",
        "14 0.58",
        "15 0.12",
        "16 -0.18",
        "17 0.03",
        "18 -0.15",
        "19 -0.15",
        "2 -0.38",
        "20 0.08",
        "21 0.08",
        "22 -0.15",
        "23 0.28",
        "24 0.28",
        "3 -0.57",
        "38 0.15",
        "39 0.15",
        "4 -0.36",
        "40 0.15",
        "41 0.15",
        "5 -0.36",
        "6 -0.42"
      }
    },
    {
      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 { 84, 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 {
        "8",
        "1 13 hydrophobe",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "4 7 8 9 11 hydrophobe",
        "5 1 6 12 14 15 rings",
        "6 17 18 19 20 21 22 rings"
      }
    }
  },
  count {
    heavy-atom 24,
    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 1
  }
}