PC-Compound ::= {
  id {
    id cid 49787747
  },
  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
    },
    element {
      s,
      s,
      s,
      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,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      18,
      18,
      19,
      19,
      19,
      20,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      27,
      28,
      28,
      28,
      29,
      29,
      29,
      30,
      30,
      30
    },
    aid2 {
      11,
      12,
      18,
      21,
      21,
      25,
      9,
      10,
      13,
      16,
      17,
      17,
      19,
      43,
      20,
      23,
      21,
      26,
      11,
      31,
      32,
      12,
      33,
      34,
      35,
      36,
      37,
      38,
      14,
      15,
      16,
      39,
      17,
      40,
      18,
      41,
      42,
      20,
      44,
      45,
      22,
      24,
      46,
      27,
      28,
      27,
      47,
      26,
      29,
      30,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55,
      56,
      57
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      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,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      conformers {
        {
          x {
            { 57687, 10, -4 },
            { -13517, 10, -4 },
            { -5943, 10, -4 },
            { 2892, 10, -3 },
            { -9865, 10, -4 },
            { -16304, 10, -4 },
            { -4004, 10, -3 },
            { 9673, 10, -4 },
            { 34166, 10, -4 },
            { 33844, 10, -4 },
            { 49329, 10, -4 },
            { 48936, 10, -4 },
            { 15973, 10, -4 },
            { 12843, 10, -4 },
            { 6199, 10, -4 },
            { -103, 10, -4 },
            { -645, 10, -3 },
            { -3819, 10, -4 },
            { -30286, 10, -4 },
            { -34357, 10, -4 },
            { -2136, 10, -4 },
            { -32152, 10, -4 },
            { -4368, 10, -3 },
            { -36031, 10, -4 },
            { 942, 10, -3 },
            { 16285, 10, -4 },
            { -41912, 10, -4 },
            { -49962, 10, -4 },
            { 13422, 10, -4 },
            { 29856, 10, -4 },
            { 30033, 10, -4 },
            { 31221, 10, -4 },
            { 30986, 10, -4 },
            { 29262, 10, -4 },
            { 5295, 10, -3 },
            { 52223, 10, -4 },
            { 51745, 10, -4 },
            { 52302, 10, -4 },
            { 20335, 10, -4 },
            { 8175, 10, -4 },
            { 5027, 10, -4 },
            { -9889, 10, -4 },
            { -13133, 10, -4 },
            { -35959, 10, -4 },
            { -32934, 10, -4 },
            { -27604, 10, -4 },
            { -34478, 10, -4 },
            { -44974, 10, -4 },
            { -6017, 10, -3 },
            { -50439, 10, -4 },
            { -44132, 10, -4 },
            { 23093, 10, -4 },
            { 608, 10, -3 },
            { 1431, 10, -3 },
            { 37129, 10, -4 },
            { 33009, 10, -4 },
            { 30164, 10, -4 }
          },
          y {
            { 16399, 10, -4 },
            { -20194, 10, -4 },
            { -26188, 10, -4 },
            { 15136, 10, -4 },
            { 12451, 10, -4 },
            { 31341, 10, -4 },
            { 6653, 10, -4 },
            { -30954, 10, -4 },
            { 28264, 10, -4 },
            { 3453, 10, -4 },
            { 28919, 10, -4 },
            { 1892, 10, -4 },
            { 1424, 10, -3 },
            { 4261, 10, -4 },
            { 23325, 10, -4 },
            { 3801, 10, -4 },
            { 22012, 10, -4 },
            { -6774, 10, -4 },
            { 28888, 10, -4 },
            { 16821, 10, -4 },
            { -26221, 10, -4 },
            { 16668, 10, -4 },
            { -4177, 10, -4 },
            { 5353, 10, -4 },
            { -33081, 10, -4 },
            { -34878, 10, -4 },
            { -5312, 10, -4 },
            { -15429, 10, -4 },
            { -36126, 10, -4 },
            { -40544, 10, -4 },
            { 36145, 10, -4 },
            { 3057, 10, -3 },
            { 4379, 10, -4 },
            { -5835, 10, -4 },
            { 38788, 10, -4 },
            { 27432, 10, -4 },
            { 475, 10, -4 },
            { -6919, 10, -4 },
            { -2853, 10, -4 },
            { 31138, 10, -4 },
            { -11016, 10, -4 },
            { -2296, 10, -4 },
            { 40509, 10, -4 },
            { 37558, 10, -4 },
            { 276, 10, -2 },
            { 25045, 10, -4 },
            { 485, 10, -3 },
            { -14193, 10, -4 },
            { -17148, 10, -4 },
            { -13214, 10, -4 },
            { -24604, 10, -4 },
            { -41237, 10, -4 },
            { -42633, 10, -4 },
            { -26926, 10, -4 },
            { -34562, 10, -4 },
            { -40713, 10, -4 },
            { -50817, 10, -4 }
          },
          z {
            { 1284, 10, -3 },
            { -21356, 10, -4 },
            { 7792, 10, -4 },
            { 325, 10, -4 },
            { -15463, 10, -4 },
            { -2453, 10, -4 },
            { -2741, 10, -4 },
            { -1225, 10, -3 },
            { 427, 10, -3 },
            { 7778, 10, -4 },
            { 2736, 10, -4 },
            { 6366, 10, -4 },
            { -4945, 10, -4 },
            { -14108, 10, -4 },
            { -1034, 10, -4 },
            { -19026, 10, -4 },
            { -6535, 10, -4 },
            { -28876, 10, -4 },
            { -3869, 10, -4 },
            { 4123, 10, -4 },
            { -8941, 10, -4 },
            { 17801, 10, -4 },
            { 4488, 10, -4 },
            { 24893, 10, -4 },
            { 11049, 10, -4 },
            { -776, 10, -4 },
            { 18183, 10, -4 },
            { -3037, 10, -4 },
            { 24933, 10, -4 },
            { -217, 10, -3 },
            { -2157, 10, -4 },
            { 1459, 10, -3 },
            { 18339, 10, -4 },
            { 4187, 10, -4 },
            { 5786, 10, -4 },
            { -7725, 10, -4 },
            { -4126, 10, -4 },
            { 1192, 10, -3 },
            { -17443, 10, -4 },
            { 6237, 10, -4 },
            { -33758, 10, -4 },
            { -36825, 10, -4 },
            { 498, 10, -4 },
            { -286, 10, -4 },
            { -14434, 10, -4 },
            { 2298, 10, -3 },
            { 35628, 10, -4 },
            { 23606, 10, -4 },
            { 52, 10, -3 },
            { -1375, 10, -3 },
            { -1749, 10, -4 },
            { 25326, 10, -4 },
            { 29801, 10, -4 },
            { 30808, 10, -4 },
            { 3414, 10, -4 },
            { -12652, 10, -4 },
            { 1595, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2010.09.21"
              },
              value sval "02F7B36300000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 805652, 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 { 50747, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.02.08"
              },
              value slist {
                "11007060 377 18116449063303965864",
                "11578080 2 16913978294401875391",
                "12156800 1 17698405929261097606",
                "12422481 6 18197233623018161946",
                "12788726 201 17611745604744542532",
                "131258 38 16335532498313842546",
                "13583140 156 18266744768947063932",
                "14020679 6 17896327909254504928",
                "14251757 17 7997385218628783827",
                "14955137 171 17758116282692239486",
                "15475509 84 17046536081946056843",
                "16067690 210 16081382847117988616",
                "16112460 7 18338809914454811560",
                "17809404 112 17561080341524527307",
                "18769570 83 7565062718723515276",
                "23419403 2 17629216071695709231",
                "238918 7 18341885278015237290",
                "26353 1 9799418788771005536",
                "3493558 16 18337383834087526682",
                "35225 105 17969799492018855033",
                "392239 28 18054504983218353562",
                "4112364 45 17606941048860196201",
                "5171179 24 18265891556671989038",
                "5265222 85 18341040823627092844",
                "56638632 33 17123955397334099090",
                "5912855 24 17765991698072066028",
                "9896288 288 18190749824535240680"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 60403, 10, -2 },
                { 95, 10, -1 },
                { 538, 10, -2 },
                { 227, 10, -2 },
                { 355, 10, -2 },
                { 412, 10, -2 },
                { 16, 10, -2 },
                { -6, 10, 0 },
                { -515, 10, -2 },
                { 309, 10, -2 },
                { -71, 10, -2 },
                { -126, 10, -2 },
                { 104, 10, -2 },
                { -29, 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 { 1241222, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3517, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2010.09.21"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            8,
            15,
            76,
            65,
            125,
            116,
            39,
            135,
            23,
            55,
            122,
            25,
            150,
            174,
            103,
            131,
            57,
            188,
            187,
            149,
            21,
            63,
            168,
            179,
            9,
            16,
            30,
            86,
            47,
            50,
            102,
            120,
            5,
            72,
            113,
            88,
            92,
            53,
            175,
            133,
            85,
            46,
            7,
            151,
            101,
            100,
            117,
            108,
            171,
            159,
            99,
            56,
            146,
            160,
            124,
            83,
            107,
            155,
            128,
            138,
            157,
            106,
            37,
            36,
            185,
            96,
            121,
            176,
            144,
            156,
            152,
            173,
            147,
            69,
            42,
            52,
            75,
            98,
            145,
            119,
            114,
            59,
            154,
            34,
            64,
            94,
            191,
            22,
            115,
            18,
            41,
            74,
            38,
            166,
            87,
            164,
            129,
            91,
            194,
            12,
            132,
            192,
            143,
            177,
            123,
            110,
            44,
            190,
            70,
            80,
            184,
            193,
            134,
            141,
            186,
            153,
            71,
            112,
            95,
            77,
            169,
            183,
            79,
            163,
            165,
            126,
            136,
            97,
            118,
            189,
            2,
            170,
            167,
            161,
            61,
            105,
            82,
            51,
            43,
            140,
            29,
            32,
            68,
            139,
            109,
            31,
            24,
            4,
            26,
            158,
            142,
            60,
            27,
            35,
            148,
            67,
            172,
            104,
            181,
            182,
            62,
            28,
            137,
            73,
            33,
            178,
            14,
            162,
            89,
            81,
            90,
            58,
            17,
            66,
            20,
            127,
            10,
            45,
            111,
            78,
            6,
            40,
            130,
            180,
            48,
            84,
            49,
            54,
            19,
            93,
            11,
            13,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "36",
        "1 -0.46",
        "10 0.37",
        "11 0.23",
        "12 0.23",
        "13 0.1",
        "14 -0.15",
        "15 -0.15",
        "16 0.17",
        "17 0.41",
        "18 0.37",
        "19 0.51",
        "2 -0.29",
        "20 0.17",
        "21 0.43",
        "22 -0.15",
        "23 0.17",
        "24 -0.15",
        "25 -0.14",
        "26 0.05",
        "27 -0.15",
        "28 0.14",
        "29 0.18",
        "3 -0.08",
        "30 0.18",
        "39 0.15",
        "4 -0.84",
        "40 0.15",
        "43 0.4",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "5 -0.62",
        "6 -0.87",
        "7 -0.62",
        "8 -0.57",
        "9 0.37"
      }
    },
    {
      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 { 82, 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 {
        "10",
        "1 4 cation",
        "1 5 acceptor",
        "1 6 cation",
        "1 6 donor",
        "1 7 acceptor",
        "1 8 acceptor",
        "5 3 8 21 25 26 rings",
        "6 1 4 9 10 11 12 rings",
        "6 5 13 14 15 16 17 rings",
        "6 7 20 22 23 24 27 rings"
      }
    }
  },
  count {
    heavy-atom 30,
    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 2
  }
}