PC-Compound ::= {
  id {
    id cid 69688821
  },
  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,
      60,
      61,
      62,
      63,
      64,
      65,
      66,
      67,
      68,
      69,
      70,
      71,
      72,
      73,
      74
    },
    element {
      cl,
      o,
      o,
      n,
      n,
      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,
      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,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      21,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      26,
      26,
      27,
      27,
      28,
      29,
      30,
      30,
      31,
      31,
      32,
      32,
      33,
      33,
      34,
      35,
      35,
      36,
      38,
      39,
      39,
      39,
      40,
      40,
      40
    },
    aid2 {
      34,
      36,
      39,
      37,
      40,
      15,
      16,
      20,
      14,
      21,
      51,
      20,
      59,
      60,
      20,
      26,
      25,
      27,
      25,
      28,
      28,
      66,
      67,
      12,
      13,
      14,
      17,
      15,
      41,
      42,
      16,
      43,
      44,
      45,
      46,
      49,
      50,
      47,
      48,
      18,
      19,
      22,
      52,
      23,
      53,
      25,
      54,
      55,
      24,
      56,
      24,
      57,
      58,
      30,
      31,
      29,
      32,
      29,
      33,
      34,
      61,
      35,
      62,
      36,
      63,
      37,
      64,
      38,
      38,
      65,
      37,
      68,
      69,
      70,
      71,
      72,
      73,
      74
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      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,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74
      },
      conformers {
        {
          x {
            { 108594, 10, -4 },
            { -86877, 10, -4 },
            { -8763, 10, -3 },
            { 40979, 10, -4 },
            { -102, 10, -2 },
            { 59653, 10, -4 },
            { 58265, 10, -4 },
            { -43471, 10, -4 },
            { -32654, 10, -4 },
            { -43319, 10, -4 },
            { 12895, 10, -4 },
            { 17585, 10, -4 },
            { 24943, 10, -4 },
            { 1176, 10, -4 },
            { 3036, 10, -3 },
            { 37877, 10, -4 },
            { 7671, 10, -4 },
            { 8959, 10, -4 },
            { 1662, 10, -4 },
            { 53443, 10, -4 },
            { -21346, 10, -4 },
            { 4237, 10, -4 },
            { -3062, 10, -4 },
            { -1774, 10, -4 },
            { -33293, 10, -4 },
            { 7125, 10, -3 },
            { -54176, 10, -4 },
            { -43529, 10, -4 },
            { -54688, 10, -4 },
            { 82196, 10, -4 },
            { 73192, 10, -4 },
            { -65161, 10, -4 },
            { -65934, 10, -4 },
            { 95084, 10, -4 },
            { 86082, 10, -4 },
            { -76381, 10, -4 },
            { -7677, 10, -3 },
            { 97028, 10, -4 },
            { -85669, 10, -4 },
            { -87198, 10, -4 },
            { 19699, 10, -4 },
            { 10054, 10, -4 },
            { 22754, 10, -4 },
            { 26852, 10, -4 },
            { 4384, 10, -4 },
            { -1763, 10, -4 },
            { 36729, 10, -4 },
            { 45837, 10, -4 },
            { 33166, 10, -4 },
            { 28732, 10, -4 },
            { -7606, 10, -4 },
            { 13376, 10, -4 },
            { 273, 10, -4 },
            { -24321, 10, -4 },
            { -18424, 10, -4 },
            { 5194, 10, -4 },
            { -7775, 10, -4 },
            { -5468, 10, -4 },
            { 69155, 10, -4 },
            { 54473, 10, -4 },
            { 8063, 10, -3 },
            { 64724, 10, -4 },
            { -64383, 10, -4 },
            { -6595, 10, -3 },
            { 87595, 10, -4 },
            { -47413, 10, -4 },
            { -35057, 10, -4 },
            { 107015, 10, -4 },
            { -949, 10, -2 },
            { -84942, 10, -4 },
            { -77457, 10, -4 },
            { -96627, 10, -4 },
            { -79171, 10, -4 },
            { -8671, 10, -3 }
          },
          y {
            { 515, 10, -4 },
            { 9979, 10, -4 },
            { -16498, 10, -4 },
            { 4936, 10, -4 },
            { 2835, 10, -4 },
            { 1568, 10, -4 },
            { -6379, 10, -4 },
            { 3251, 10, -4 },
            { -18234, 10, -4 },
            { -36371, 10, -4 },
            { 1116, 10, -3 },
            { -2312, 10, -4 },
            { 16262, 10, -4 },
            { 8299, 10, -4 },
            { -763, 10, -4 },
            { 17561, 10, -4 },
            { 21165, 10, -4 },
            { 34881, 10, -4 },
            { 16496, 10, -4 },
            { -337, 10, -4 },
            { 202, 10, -4 },
            { 43929, 10, -4 },
            { 25543, 10, -4 },
            { 39259, 10, -4 },
            { -532, 10, -3 },
            { -11711, 10, -4 },
            { -1616, 10, -4 },
            { -22782, 10, -4 },
            { -14976, 10, -4 },
            { -3867, 10, -4 },
            { -24851, 10, -4 },
            { 6508, 10, -4 },
            { -19956, 10, -4 },
            { -916, 10, -3 },
            { -30144, 10, -4 },
            { 1631, 10, -4 },
            { -11616, 10, -4 },
            { -22299, 10, -4 },
            { 23408, 10, -4 },
            { -30198, 10, -4 },
            { -942, 10, -3 },
            { -7268, 10, -4 },
            { 25713, 10, -4 },
            { 9071, 10, -4 },
            { 1263, 10, -4 },
            { 17591, 10, -4 },
            { 25303, 10, -4 },
            { 21231, 10, -4 },
            { -10686, 10, -4 },
            { 5581, 10, -4 },
            { -5915, 10, -4 },
            { 38965, 10, -4 },
            { 5969, 10, -4 },
            { 9436, 10, -4 },
            { -7009, 10, -4 },
            { 54611, 10, -4 },
            { 21915, 10, -4 },
            { 46305, 10, -4 },
            { -1586, 10, -4 },
            { 4325, 10, -4 },
            { 6373, 10, -4 },
            { -3104, 10, -3 },
            { 16769, 10, -4 },
            { -3035, 10, -3 },
            { -40374, 10, -4 },
            { -38816, 10, -4 },
            { -4159, 10, -3 },
            { -26557, 10, -4 },
            { 28608, 10, -4 },
            { 23856, 10, -4 },
            { 28685, 10, -4 },
            { -32353, 10, -4 },
            { -32073, 10, -4 },
            { -36894, 10, -4 }
          },
          z {
            { 13334, 10, -4 },
            { 6243, 10, -4 },
            { 14641, 10, -4 },
            { -3878, 10, -4 },
            { -12631, 10, -4 },
            { -16233, 10, -4 },
            { 6481, 10, -4 },
            { -12155, 10, -4 },
            { -10718, 10, -4 },
            { -195, 10, -4 },
            { -10171, 10, -4 },
            { -3901, 10, -4 },
            { -18639, 10, -4 },
            { -19831, 10, -4 },
            { 4373, 10, -4 },
            { -10536, 10, -4 },
            { 35, 10, -3 },
            { -1831, 10, -4 },
            { 12039, 10, -4 },
            { -4078, 10, -4 },
            { -21653, 10, -4 },
            { 7677, 10, -4 },
            { 21548, 10, -4 },
            { 19367, 10, -4 },
            { -14342, 10, -4 },
            { 5849, 10, -4 },
            { -5636, 10, -4 },
            { -4216, 10, -4 },
            { -1334, 10, -4 },
            { 9482, 10, -4 },
            { 1586, 10, -4 },
            { -2933, 10, -4 },
            { 5474, 10, -4 },
            { 8854, 10, -4 },
            { 957, 10, -4 },
            { 3832, 10, -4 },
            { 8041, 10, -4 },
            { 4591, 10, -4 },
            { 1592, 10, -4 },
            { 18602, 10, -4 },
            { -12029, 10, -4 },
            { 2279, 10, -4 },
            { -23714, 10, -4 },
            { -26741, 10, -4 },
            { -27627, 10, -4 },
            { -24896, 10, -4 },
            { -2854, 10, -4 },
            { -17097, 10, -4 },
            { 8107, 10, -4 },
            { 13153, 10, -4 },
            { -8106, 10, -4 },
            { -10846, 10, -4 },
            { 14196, 10, -4 },
            { -26775, 10, -4 },
            { -29389, 10, -4 },
            { 5963, 10, -4 },
            { 30636, 10, -4 },
            { 26761, 10, -4 },
            { -17857, 10, -4 },
            { -24503, 10, -4 },
            { 12803, 10, -4 },
            { -1263, 10, -4 },
            { -6417, 10, -4 },
            { 8499, 10, -4 },
            { -2362, 10, -4 },
            { 8734, 10, -4 },
            { -289, 10, -3 },
            { 405, 10, -3 },
            { 436, 10, -3 },
            { -9329, 10, -4 },
            { 6561, 10, -4 },
            { 23736, 10, -4 },
            { 25816, 10, -4 },
            { 9946, 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 "04275DF500000012"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1587226, 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 { 71228, 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 {
                "10076449 9 17022621953708499510",
                "10100884 174 18408604734880052594",
                "10674148 151 17022900129723585125",
                "11297010 23 11242245222688717488",
                "11456790 92 18271255997327324195",
                "11672396 167 18338512062742245647",
                "12539745 222 18334293120097720005",
                "12539747 363 18187080650415678196",
                "12758862 56 18409441497123629153",
                "14068700 675 18407759227602077332",
                "150020 25 10737290160202746815",
                "15350500 55 12175625074832564958",
                "15419008 145 18271531914616879857",
                "15461852 350 8934995979812891783",
                "1754911 235 9367347037478197914",
                "17686467 74 18341881993256987536",
                "19246450 95 17988924462129813383",
                "19301679 30 18271534079005668262",
                "19315958 150 17275105020956665662",
                "19841028 212 18260829302838598104",
                "20105231 36 15502381127896139745",
                "20721686 146 11671790368151901992",
                "21033648 29 15410903971861657237",
                "21585481 151 17967816063654021747",
                "21927370 108 18342737387090494452",
                "23576562 1 8862355640776730634",
                "24771293 8 13830133888589489411",
                "24893992 56 18272655676051345765",
                "3552219 110 18411419519133504004",
                "4149490 64 17895475938372398288",
                "4516262 110 10592040263980173436",
                "54039377 194 18187083953197321567",
                "54728670 133 17631445661901931081",
                "58083652 198 17988345061998344004",
                "6009941 240 18263355911186259885",
                "6058803 2 12759636100395974501"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 77845, 10, -2 },
                { 3448, 10, -2 },
                { 416, 10, -2 },
                { 176, 10, -2 },
                { 2463, 10, -2 },
                { 205, 10, -2 },
                { -13, 10, -2 },
                { -2913, 10, -2 },
                { 1524, 10, -2 },
                { -197, 10, -2 },
                { 189, 10, -2 },
                { -63, 10, -2 },
                { 62, 10, -2 },
                { 45, 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 { 1680466, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 4286, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            18,
            95,
            100,
            63,
            88,
            43,
            1,
            54,
            124,
            114,
            69,
            123,
            78,
            83,
            101,
            135,
            106,
            53,
            23,
            80,
            117,
            8,
            81,
            122,
            49,
            129,
            57,
            22,
            73,
            44,
            107,
            87,
            125,
            91,
            104,
            28,
            85,
            93,
            105,
            116,
            38,
            32,
            118,
            99,
            62,
            111,
            37,
            113,
            45,
            25,
            59,
            131,
            136,
            20,
            16,
            26,
            82,
            24,
            77,
            30,
            115,
            74,
            89,
            36,
            112,
            71,
            9,
            139,
            40,
            96,
            92,
            51,
            108,
            4,
            109,
            75,
            35,
            130,
            34,
            126,
            7,
            86,
            97,
            61,
            31,
            72,
            128,
            58,
            64,
            12,
            13,
            33,
            90,
            47,
            119,
            110,
            29,
            120,
            2,
            27,
            56,
            134,
            46,
            79,
            76,
            39,
            5,
            84,
            127,
            133,
            67,
            42,
            138,
            10,
            6,
            68,
            137,
            66,
            41,
            103,
            55,
            21,
            19,
            98,
            132,
            60,
            50,
            94,
            15,
            17,
            48,
            14,
            11,
            102,
            65,
            70,
            121,
            52,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "53",
        "1 -0.18",
        "10 -0.9",
        "11 0.14",
        "14 0.27",
        "15 0.37",
        "16 0.37",
        "17 -0.14",
        "18 -0.15",
        "19 -0.15",
        "2 -0.36",
        "20 0.55",
        "21 0.41",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
        "25 0.48",
        "26 0.18",
        "27 0.31",
        "28 0.41",
        "3 -0.36",
        "30 -0.15",
        "31 -0.15",
        "32 -0.15",
        "33 -0.15",
        "34 0.18",
        "35 -0.15",
        "36 0.08",
        "37 0.08",
        "38 -0.15",
        "39 0.28",
        "4 -0.79",
        "40 0.28",
        "5 -0.9",
        "51 0.36",
        "52 0.15",
        "53 0.15",
        "56 0.15",
        "57 0.15",
        "58 0.15",
        "59 0.4",
        "6 -0.85",
        "60 0.4",
        "61 0.15",
        "62 0.15",
        "63 0.15",
        "64 0.15",
        "65 0.15",
        "66 0.4",
        "67 0.4",
        "68 0.15",
        "7 -0.63",
        "8 -0.62",
        "9 -0.62"
      }
    },
    {
      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 { 102, 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 {
        "14",
        "1 10 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 5 cation",
        "1 5 donor",
        "1 6 donor",
        "3 8 9 25 cation",
        "3 9 10 28 cation",
        "4 4 6 7 20 cation",
        "6 17 18 19 22 23 24 rings",
        "6 26 30 31 34 35 38 rings",
        "6 27 29 32 33 36 37 rings",
        "6 4 11 12 13 15 16 rings",
        "6 8 9 25 27 28 29 rings"
      }
    }
  },
  count {
    heavy-atom 40,
    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 26
  }
}