PC-Compound ::= {
  id {
    id cid 6317363
  },
  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 {
      f,
      o,
      o,
      o,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      11,
      11,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      26,
      27,
      27,
      28,
      28,
      30,
      30,
      30
    },
    aid2 {
      29,
      8,
      9,
      12,
      17,
      10,
      19,
      24,
      30,
      8,
      10,
      13,
      11,
      10,
      15,
      12,
      31,
      14,
      14,
      32,
      33,
      16,
      34,
      20,
      21,
      19,
      35,
      36,
      19,
      22,
      23,
      27,
      37,
      28,
      38,
      25,
      39,
      26,
      40,
      25,
      26,
      41,
      42,
      29,
      43,
      29,
      44,
      45,
      46,
      47
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 9,
      ltop 2,
      lbottom 10,
      right 15,
      rtop 16,
      rbottom 34,
      parity same,
      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 {
            { -57794, 10, -4 },
            { -24996, 10, -4 },
            { 18939, 10, -4 },
            { -42534, 10, -4 },
            { 45093, 10, -4 },
            { 72647, 10, -4 },
            { -20524, 10, -4 },
            { -15519, 10, -4 },
            { -36733, 10, -4 },
            { -34622, 10, -4 },
            { -2329, 10, -4 },
            { 5822, 10, -4 },
            { -12707, 10, -4 },
            { 683, 10, -4 },
            { -48372, 10, -4 },
            { -50851, 10, -4 },
            { 25339, 10, -4 },
            { 48788, 10, -4 },
            { 4013, 10, -3 },
            { -49282, 10, -4 },
            { -54703, 10, -4 },
            { 4302, 10, -3 },
            { 62218, 10, -4 },
            { 64756, 10, -4 },
            { 51112, 10, -4 },
            { 70308, 10, -4 },
            { -51634, 10, -4 },
            { -57054, 10, -4 },
            { -55519, 10, -4 },
            { 66318, 10, -4 },
            { 1183, 10, -4 },
            { -1668, 10, -3 },
            { 721, 10, -3 },
            { -571, 10, -2 },
            { 24091, 10, -4 },
            { 21262, 10, -4 },
            { -46263, 10, -4 },
            { -55937, 10, -4 },
            { 32475, 10, -4 },
            { 66735, 10, -4 },
            { 46156, 10, -4 },
            { 80928, 10, -4 },
            { -50444, 10, -4 },
            { -60084, 10, -4 },
            { 62142, 10, -4 },
            { 74069, 10, -4 },
            { 58867, 10, -4 }
          },
          y {
            { 49111, 10, -4 },
            { -533, 10, -3 },
            { -24207, 10, -4 },
            { -34048, 10, -4 },
            { -24993, 10, -4 },
            { 31145, 10, -4 },
            { -27648, 10, -4 },
            { -15304, 10, -4 },
            { -11348, 10, -4 },
            { -25768, 10, -4 },
            { -13824, 10, -4 },
            { -25181, 10, -4 },
            { -38991, 10, -4 },
            { -37636, 10, -4 },
            { -5019, 10, -4 },
            { 9283, 10, -4 },
            { -1166, 10, -3 },
            { -1812, 10, -4 },
            { -13756, 10, -4 },
            { 18428, 10, -4 },
            { 13261, 10, -4 },
            { 10682, 10, -4 },
            { -3723, 10, -4 },
            { 20243, 10, -4 },
            { 21858, 10, -4 },
            { 7452, 10, -4 },
            { 31951, 10, -4 },
            { 26783, 10, -4 },
            { 36128, 10, -4 },
            { 43924, 10, -4 },
            { -4141, 10, -4 },
            { -48549, 10, -4 },
            { -46328, 10, -4 },
            { -10489, 10, -4 },
            { -5563, 10, -4 },
            { -6731, 10, -4 },
            { 15293, 10, -4 },
            { 6074, 10, -4 },
            { 12396, 10, -4 },
            { -13589, 10, -4 },
            { 31499, 10, -4 },
            { 6134, 10, -4 },
            { 39229, 10, -4 },
            { 3004, 10, -3 },
            { 45976, 10, -4 },
            { 5144, 10, -3 },
            { 45026, 10, -4 }
          },
          z {
            { -5352, 10, -4 },
            { -1328, 10, -4 },
            { -8276, 10, -4 },
            { 9693, 10, -4 },
            { -3125, 10, -4 },
            { 4798, 10, -4 },
            { 2614, 10, -4 },
            { -1483, 10, -4 },
            { 3053, 10, -4 },
            { 5795, 10, -4 },
            { -5199, 10, -4 },
            { -4697, 10, -4 },
            { 3196, 10, -4 },
            { -542, 10, -4 },
            { 4593, 10, -4 },
            { 1973, 10, -4 },
            { -6059, 10, -4 },
            { -1279, 10, -4 },
            { -3469, 10, -4 },
            { 1225, 10, -3 },
            { -1072, 10, -3 },
            { -1691, 10, -4 },
            { 1079, 10, -4 },
            { 2776, 10, -4 },
            { 363, 10, -4 },
            { 3133, 10, -4 },
            { 9762, 10, -4 },
            { -13207, 10, -4 },
            { -2967, 10, -4 },
            { 4317, 10, -4 },
            { -8572, 10, -4 },
            { 6393, 10, -4 },
            { -229, 10, -4 },
            { 809, 10, -3 },
            { -15068, 10, -4 },
            { 2855, 10, -4 },
            { 22207, 10, -4 },
            { -18778, 10, -4 },
            { -3524, 10, -4 },
            { 1399, 10, -4 },
            { -45, 10, -4 },
            { 5013, 10, -4 },
            { 17733, 10, -4 },
            { -23115, 10, -4 },
            { -5599, 10, -4 },
            { 6138, 10, -4 },
            { 12269, 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 "0060653300000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1040982, 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 { 45787, 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 {
                "10050765 1 18338235968932606971",
                "10883706 163 18334010588200468829",
                "11135609 201 18410859837623392891",
                "11297010 23 18055068753146928615",
                "11409948 8 18262250976227664057",
                "11621639 148 18336277834145216003",
                "12013929 29 18271529676411449456",
                "12107183 9 18263071151082086514",
                "12422481 6 17241054197625607711",
                "12925494 130 18411696603877723384",
                "14202776 33 17846206817694138623",
                "14415360 78 18262503803013498069",
                "14790565 3 18339364063313354539",
                "14950920 106 14418437476641356087",
                "15400415 2 18411983607068103170",
                "15530120 55 17345451731529666789",
                "16758388 162 18044651997402052706",
                "1768 210 18337944598766763661",
                "19053607 189 18270386222756503728",
                "19438510 23 18114465561443413683",
                "20058555 10 18412263943251057656",
                "20691028 202 18410849967387684564",
                "20715895 44 18340205185651188130",
                "21585482 111 18408604764976543244",
                "21792964 463 17823711952652549220",
                "21792965 215 18193303844618946809",
                "22033318 11 17822005424696058992",
                "23191077 185 18340194263149252722",
                "23522609 53 17459486592779115622",
                "23528521 120 17678725754569380301",
                "23559900 14 18198070174762277470",
                "23569914 2 17200192068077559872",
                "2748736 6 18339916035077270048",
                "2838139 119 18340204081771039159",
                "3525247 154 17988921180321905216",
                "376196 1 18339084778945077519",
                "3918712 181 18264197037993172669",
                "393628 194 18343304730241896553",
                "4144715 1 18262248810515087682",
                "437795 83 18270956959643667309",
                "5104073 3 18113900455243076938",
                "636775 72 18268707380729507008"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 58077, 10, -2 },
                { 2138, 10, -2 },
                { 645, 10, -2 },
                { 93, 10, -2 },
                { 2137, 10, -2 },
                { 312, 10, -2 },
                { -3, 10, -2 },
                { 2781, 10, -2 },
                { 15, 10, -1 },
                { -427, 10, -2 },
                { 33, 10, -2 },
                { -106, 10, -2 },
                { 29, 10, -2 },
                { 25, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 1286669, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3134, 10, -1 }
            }
          }
        }
      },
      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 {
            1,
            148,
            181,
            140,
            129,
            131,
            50,
            172,
            138,
            120,
            34,
            67,
            89,
            8,
            82,
            158,
            173,
            20,
            124,
            176,
            64,
            123,
            168,
            165,
            96,
            27,
            12,
            117,
            48,
            60,
            152,
            47,
            119,
            132,
            115,
            79,
            137,
            156,
            141,
            91,
            102,
            127,
            93,
            76,
            73,
            153,
            136,
            162,
            80,
            151,
            100,
            169,
            30,
            22,
            118,
            24,
            85,
            143,
            62,
            17,
            7,
            31,
            36,
            75,
            110,
            49,
            135,
            15,
            61,
            149,
            29,
            114,
            26,
            146,
            113,
            130,
            68,
            164,
            51,
            104,
            175,
            5,
            69,
            9,
            77,
            161,
            105,
            86,
            43,
            4,
            133,
            174,
            178,
            33,
            159,
            70,
            44,
            14,
            18,
            126,
            45,
            84,
            16,
            106,
            87,
            6,
            171,
            107,
            74,
            59,
            157,
            128,
            177,
            55,
            154,
            111,
            63,
            72,
            2,
            37,
            28,
            101,
            52,
            94,
            53,
            134,
            112,
            167,
            103,
            179,
            99,
            98,
            56,
            142,
            160,
            40,
            92,
            163,
            170,
            78,
            121,
            38,
            3,
            88,
            42,
            32,
            109,
            144,
            21,
            57,
            41,
            155,
            166,
            71,
            13,
            150,
            108,
            97,
            66,
            35,
            147,
            19,
            145,
            11,
            58,
            10,
            139,
            90,
            65,
            54,
            95,
            39,
            25,
            125,
            180,
            182,
            83,
            46,
            122,
            81,
            116,
            23
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "42",
        "1 -0.19",
        "10 0.47",
        "11 -0.15",
        "12 0.08",
        "13 -0.15",
        "14 -0.15",
        "15 -0.18",
        "16 0.03",
        "17 0.34",
        "18 0.09",
        "19 0.42",
        "2 -0.16",
        "20 -0.15",
        "21 -0.15",
        "22 -0.15",
        "23 -0.15",
        "24 0.08",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 0.19",
        "3 -0.36",
        "30 0.28",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.57",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "5 -0.57",
        "6 -0.36",
        "7 0.09",
        "8 0.08",
        "9 0.09"
      }
    },
    {
      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 { 62, 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 {
        "9",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "5 2 7 8 9 10 rings",
        "6 16 20 21 27 28 29 rings",
        "6 18 22 23 24 25 26 rings",
        "6 7 8 11 12 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 30,
    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 2
  }
}