PC-Compound ::= {
  id {
    id cid 2477
  },
  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,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55,
      56,
      57,
      58,
      59
    },
    element {
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      c,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      24,
      24,
      26,
      26,
      27,
      27,
      28
    },
    aid2 {
      15,
      16,
      15,
      16,
      17,
      20,
      21,
      22,
      23,
      24,
      25,
      25,
      26,
      25,
      27,
      9,
      10,
      13,
      14,
      11,
      29,
      30,
      12,
      31,
      32,
      12,
      33,
      34,
      35,
      36,
      15,
      37,
      38,
      16,
      39,
      40,
      18,
      41,
      42,
      19,
      43,
      44,
      20,
      45,
      46,
      47,
      48,
      23,
      49,
      50,
      24,
      51,
      52,
      53,
      54,
      55,
      56,
      28,
      57,
      28,
      58,
      59
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59
      },
      conformers {
        {
          x {
            { 34964, 10, -4 },
            { 38622, 10, -4 },
            { 36732, 10, -4 },
            { -2524, 10, -3 },
            { -52619, 10, -4 },
            { -69627, 10, -4 },
            { -74998, 10, -4 },
            { 64504, 10, -4 },
            { 67803, 10, -4 },
            { 78567, 10, -4 },
            { 79245, 10, -4 },
            { 86094, 10, -4 },
            { 55741, 10, -4 },
            { 57519, 10, -4 },
            { 41607, 10, -4 },
            { 43531, 10, -4 },
            { 2314, 10, -3 },
            { 12706, 10, -4 },
            { -1567, 10, -4 },
            { -11698, 10, -4 },
            { -28788, 10, -4 },
            { -34936, 10, -4 },
            { -42731, 10, -4 },
            { -49078, 10, -4 },
            { -66189, 10, -4 },
            { -8279, 10, -3 },
            { -87995, 10, -4 },
            { -92519, 10, -4 },
            { 59316, 10, -4 },
            { 71291, 10, -4 },
            { 83629, 10, -4 },
            { 78476, 10, -4 },
            { 75384, 10, -4 },
            { 86197, 10, -4 },
            { 96714, 10, -4 },
            { 8545, 10, -3 },
            { 59972, 10, -4 },
            { 5502, 10, -3 },
            { 56737, 10, -4 },
            { 63244, 10, -4 },
            { 2241, 10, -3 },
            { 21059, 10, -4 },
            { 13403, 10, -4 },
            { 14927, 10, -4 },
            { -321, 10, -3 },
            { -2253, 10, -4 },
            { -10876, 10, -4 },
            { -9249, 10, -4 },
            { -2214, 10, -3 },
            { -28391, 10, -4 },
            { -34798, 10, -4 },
            { -32332, 10, -4 },
            { -45135, 10, -4 },
            { -42754, 10, -4 },
            { -49788, 10, -4 },
            { -55874, 10, -4 },
            { -85385, 10, -4 },
            { -94905, 10, -4 },
            { -103009, 10, -4 }
          },
          y {
            { 18204, 10, -4 },
            { -21009, 10, -4 },
            { -817, 10, -4 },
            { -9008, 10, -4 },
            { -902, 10, -4 },
            { 13323, 10, -4 },
            { -5443, 10, -4 },
            { -1, 10, -1 },
            { 7141, 10, -4 },
            { -3369, 10, -4 },
            { 16391, 10, -4 },
            { 969, 10, -3 },
            { 6685, 10, -4 },
            { -1419, 10, -3 },
            { 8783, 10, -4 },
            { -12335, 10, -4 },
            { 1131, 10, -4 },
            { -5535, 10, -4 },
            { -3711, 10, -4 },
            { -10788, 10, -4 },
            { 5231, 10, -4 },
            { -16359, 10, -4 },
            { 7275, 10, -4 },
            { -1504, 10, -3 },
            { 2437, 10, -4 },
            { 16249, 10, -4 },
            { -1941, 10, -4 },
            { 8906, 10, -4 },
            { 12811, 10, -4 },
            { 503, 10, -4 },
            { -11453, 10, -4 },
            { -6114, 10, -4 },
            { 26214, 10, -4 },
            { 17993, 10, -4 },
            { 7858, 10, -4 },
            { 16168, 10, -4 },
            { 16548, 10, -4 },
            { 1251, 10, -4 },
            { -20346, 10, -4 },
            { -19951, 10, -4 },
            { -2911, 10, -4 },
            { 11874, 10, -4 },
            { -1458, 10, -4 },
            { -16249, 10, -4 },
            { 7089, 10, -4 },
            { -7597, 10, -4 },
            { -7013, 10, -4 },
            { -21481, 10, -4 },
            { 1104, 10, -3 },
            { 9624, 10, -4 },
            { -12708, 10, -4 },
            { -27011, 10, -4 },
            { 17947, 10, -4 },
            { 464, 10, -3 },
            { -20201, 10, -4 },
            { -20114, 10, -4 },
            { 24952, 10, -4 },
            { -831, 10, -3 },
            { 11483, 10, -4 }
          },
          z {
            { 11085, 10, -4 },
            { -1397, 10, -3 },
            { -2355, 10, -4 },
            { 122, 10, -4 },
            { 867, 10, -4 },
            { -7254, 10, -4 },
            { 6878, 10, -4 },
            { 1742, 10, -4 },
            { -1089, 10, -3 },
            { 7495, 10, -4 },
            { -6797, 10, -4 },
            { 51, 10, -2 },
            { 11659, 10, -4 },
            { -1298, 10, -4 },
            { 6699, 10, -4 },
            { -6705, 10, -4 },
            { -7289, 10, -4 },
            { 1618, 10, -4 },
            { -3646, 10, -4 },
            { 5348, 10, -4 },
            { -248, 10, -4 },
            { 8339, 10, -4 },
            { -6226, 10, -4 },
            { 2639, 10, -4 },
            { 143, 10, -4 },
            { -7741, 10, -4 },
            { 5957, 10, -4 },
            { -1274, 10, -4 },
            { -1484, 10, -3 },
            { -18906, 10, -4 },
            { 2062, 10, -4 },
            { 18096, 10, -4 },
            { -384, 10, -3 },
            { -15102, 10, -4 },
            { 3175, 10, -4 },
            { 13918, 10, -4 },
            { 1389, 10, -3 },
            { 21167, 10, -4 },
            { 7751, 10, -4 },
            { -8672, 10, -4 },
            { -17458, 10, -4 },
            { -8008, 10, -4 },
            { 11781, 10, -4 },
            { 244, 10, -3 },
            { -4072, 10, -4 },
            { -13882, 10, -4 },
            { 15626, 10, -4 },
            { 5605, 10, -4 },
            { -6684, 10, -4 },
            { 981, 10, -3 },
            { 18699, 10, -4 },
            { 8595, 10, -4 },
            { -5413, 10, -4 },
            { -1688, 10, -3 },
            { -7022, 10, -4 },
            { 9585, 10, -4 },
            { -13671, 10, -4 },
            { 11375, 10, -4 },
            { -1838, 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 "000009AD00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 683078, 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 { 45681, 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 {
                "10 15 18040715874802552249",
                "10162869 55 17774994713590122549",
                "10299344 5 13984663650735087123",
                "10904742 90 17530963579514810819",
                "11135609 127 18337953519398714420",
                "11135926 11 15574708115194584107",
                "11315181 36 18131636686659444123",
                "11607047 141 17676475118331914256",
                "12089408 11 17240483623667489059",
                "12664476 115 18410849971245042153",
                "12838862 33 17632285788412876730",
                "13673619 4 7853574599843628671",
                "14118638 360 17274831203120217954",
                "14123256 10 12463571781426840861",
                "14150022 121 18260827047818381213",
                "14251764 18 18334574659128921198",
                "14251764 46 18410573989446418432",
                "14933364 13 18410575101848222857",
                "15183329 4 18060140929107470971",
                "15419008 47 18409161100258471789",
                "15461852 350 18130786806730657823",
                "15510794 2 18410298007738927166",
                "15840311 113 17095246939170877908",
                "1754911 235 15626223515930724769",
                "1818759 1 12607402209203059309",
                "19315958 150 18411142424316449670",
                "20157964 124 17846500313883337846",
                "21033648 29 18339911731984023312",
                "21150785 3 14333407852871808403",
                "21267235 1 8574713503029329078",
                "22224240 67 15502375634005201329",
                "232437 2 18113337505130769514",
                "23576562 1 16486394625151491761",
                "246663 6 10953458522483524019",
                "249057 3 17346595304957866829",
                "4073 2 18187369856491595218",
                "4325135 7 14692573216898727169",
                "4339292 15 17988637567722591895",
                "44280117 145 18341612664558390879",
                "504579 68 15770057233018797607",
                "5385378 56 17241039916606751467",
                "5758199 1 16950280711076477579",
                "59682541 35 17312825991802651513",
                "636775 72 18336827482322190381",
                "67123 10 18334576850205852615"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 53958, 10, -2 },
                { 3369, 10, -2 },
                { 165, 10, -2 },
                { 101, 10, -2 },
                { 2612, 10, -2 },
                { 1, 10, -1 },
                { -2, 10, -2 },
                { -1137, 10, -2 },
                { 103, 10, -2 },
                { -13, 10, -2 },
                { -16, 10, -2 },
                { -101, 10, -2 },
                { -2, 10, -2 },
                { 153, 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 { 1131185, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3032, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            76,
            84,
            38,
            17,
            52,
            22,
            44,
            35,
            42,
            71,
            98,
            3,
            79,
            99,
            33,
            34,
            7,
            74,
            32,
            56,
            18,
            14,
            64,
            82,
            104,
            59,
            11,
            41,
            66,
            67,
            25,
            102,
            73,
            21,
            92,
            89,
            68,
            6,
            75,
            55,
            63,
            94,
            87,
            29,
            10,
            46,
            101,
            31,
            47,
            54,
            57,
            62,
            16,
            88,
            12,
            105,
            19,
            5,
            103,
            15,
            93,
            97,
            96,
            50,
            91,
            9,
            83,
            65,
            40,
            100,
            4,
            72,
            13,
            28,
            48,
            27,
            61,
            26,
            23,
            20,
            39,
            86,
            51,
            49,
            77,
            70,
            85,
            43,
            36,
            78,
            24,
            69,
            30,
            81,
            60,
            58,
            90,
            45,
            37,
            2,
            53,
            95,
            8,
            80
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "24",
        "1 -0.57",
        "13 0.06",
        "14 0.06",
        "15 0.57",
        "16 0.57",
        "17 0.3",
        "2 -0.57",
        "20 0.27",
        "21 0.27",
        "22 0.27",
        "23 0.37",
        "24 0.37",
        "25 0.72",
        "26 0.16",
        "27 0.16",
        "28 -0.15",
        "3 -0.42",
        "4 -0.81",
        "5 -0.84",
        "57 0.15",
        "58 0.15",
        "59 0.15",
        "6 -0.62",
        "7 -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 { 86, 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 {
        "9",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 4 cation",
        "1 7 acceptor",
        "4 5 6 7 25 cation",
        "5 8 9 10 11 12 rings",
        "6 3 8 13 14 15 16 rings",
        "6 4 5 21 22 23 24 rings",
        "6 6 7 25 26 27 28 rings"
      }
    }
  },
  count {
    heavy-atom 28,
    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 1
  }
}