PC-Compound ::= {
  id {
    id cid 54582346
  },
  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
    },
    element {
      s,
      o,
      o,
      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,
      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
    },
    charge {
      {
        aid 4,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      18,
      18,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      22,
      23,
      23,
      24,
      24,
      25,
      26,
      27,
      27,
      27,
      28,
      28,
      28
    },
    aid2 {
      9,
      10,
      17,
      47,
      17,
      6,
      7,
      9,
      21,
      27,
      28,
      8,
      29,
      30,
      10,
      12,
      11,
      31,
      32,
      14,
      13,
      17,
      33,
      34,
      15,
      35,
      16,
      36,
      18,
      37,
      16,
      38,
      39,
      19,
      40,
      22,
      41,
      22,
      23,
      24,
      25,
      26,
      42,
      25,
      45,
      26,
      46,
      43,
      44,
      51,
      52,
      53,
      48,
      49,
      50
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 14,
      ltop 9,
      lbottom 37,
      right 18,
      rtop 40,
      rbottom 19,
      parity opposite,
      type planar
    },
    planar {
      left 19,
      ltop 18,
      lbottom 41,
      right 22,
      rtop 42,
      rbottom 20,
      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,
        48,
        49,
        50,
        51,
        52,
        53
      },
      conformers {
        {
          x {
            { -24335, 10, -4 },
            { -3765, 10, -3 },
            { -53296, 10, -4 },
            { -3142, 10, -3 },
            { 81563, 10, -4 },
            { -31007, 10, -4 },
            { -43153, 10, -4 },
            { -34981, 10, -4 },
            { -20599, 10, -4 },
            { -41193, 10, -4 },
            { -33563, 10, -4 },
            { -55997, 10, -4 },
            { -5197, 10, -3 },
            { -7466, 10, -4 },
            { -66777, 10, -4 },
            { -64782, 10, -4 },
            { -42621, 10, -4 },
            { 4202, 10, -4 },
            { 17521, 10, -4 },
            { 42323, 10, -4 },
            { 68387, 10, -4 },
            { 28558, 10, -4 },
            { 44582, 10, -4 },
            { 53096, 10, -4 },
            { 57613, 10, -4 },
            { 66128, 10, -4 },
            { 84016, 10, -4 },
            { 92822, 10, -4 },
            { -37622, 10, -4 },
            { -21146, 10, -4 },
            { -4527, 10, -3 },
            { -28675, 10, -4 },
            { -23174, 10, -4 },
            { -35994, 10, -4 },
            { -57885, 10, -4 },
            { -50501, 10, -4 },
            { -6254, 10, -4 },
            { -76832, 10, -4 },
            { -73316, 10, -4 },
            { 3596, 10, -4 },
            { 18043, 10, -4 },
            { 27649, 10, -4 },
            { 58854, 10, -4 },
            { 74165, 10, -4 },
            { 36521, 10, -4 },
            { 51515, 10, -4 },
            { -43616, 10, -4 },
            { 92297, 10, -4 },
            { 93324, 10, -4 },
            { 102353, 10, -4 },
            { 80313, 10, -4 },
            { 79373, 10, -4 },
            { 94722, 10, -4 }
          },
          y {
            { -27153, 10, -4 },
            { 51185, 10, -4 },
            { 34845, 10, -4 },
            { -3371, 10, -4 },
            { 648, 10, -3 },
            { 11009, 10, -4 },
            { -10555, 10, -4 },
            { 1886, 10, -3 },
            { -10542, 10, -4 },
            { -24186, 10, -4 },
            { 34018, 10, -4 },
            { -5342, 10, -4 },
            { -33149, 10, -4 },
            { -5615, 10, -4 },
            { -14246, 10, -4 },
            { -27924, 10, -4 },
            { 39817, 10, -4 },
            { -12177, 10, -4 },
            { -6591, 10, -4 },
            { -8231, 10, -4 },
            { 154, 10, -3 },
            { -1339, 10, -3 },
            { 5514, 10, -4 },
            { -17089, 10, -4 },
            { 10399, 10, -4 },
            { -12203, 10, -4 },
            { 20743, 10, -4 },
            { -2646, 10, -4 },
            { 13654, 10, -4 },
            { 14308, 10, -4 },
            { 16372, 10, -4 },
            { 15517, 10, -4 },
            { 36437, 10, -4 },
            { 38851, 10, -4 },
            { 5236, 10, -4 },
            { -43806, 10, -4 },
            { 4482, 10, -4 },
            { -10452, 10, -4 },
            { -34655, 10, -4 },
            { -22269, 10, -4 },
            { 3468, 10, -4 },
            { -23559, 10, -4 },
            { 21171, 10, -4 },
            { -19498, 10, -4 },
            { 12785, 10, -4 },
            { -27833, 10, -4 },
            { 54853, 10, -4 },
            { -9331, 10, -4 },
            { -858, 10, -3 },
            { 2705, 10, -4 },
            { 25897, 10, -4 },
            { 25072, 10, -4 },
            { 2298, 10, -3 }
          },
          z {
            { 3366, 10, -4 },
            { -6687, 10, -4 },
            { -4552, 10, -4 },
            { -267, 10, -4 },
            { 685, 10, -4 },
            { -1922, 10, -4 },
            { -775, 10, -4 },
            { 1065, 10, -3 },
            { 1833, 10, -4 },
            { 1064, 10, -4 },
            { 9361, 10, -4 },
            { -2878, 10, -4 },
            { 877, 10, -4 },
            { 2767, 10, -4 },
            { -3072, 10, -4 },
            { -1223, 10, -4 },
            { -1213, 10, -4 },
            { -682, 10, -4 },
            { 404, 10, -4 },
            { -2107, 10, -4 },
            { -252, 10, -4 },
            { -3087, 10, -4 },
            { -1352, 10, -4 },
            { -1932, 10, -4 },
            { -424, 10, -4 },
            { -1005, 10, -4 },
            { 1472, 10, -4 },
            { 949, 10, -4 },
            { -10267, 10, -4 },
            { -5375, 10, -4 },
            { 1349, 10, -3 },
            { 18983, 10, -4 },
            { 684, 10, -3 },
            { 18881, 10, -4 },
            { -4368, 10, -4 },
            { 2308, 10, -4 },
            { 665, 10, -3 },
            { -4688, 10, -4 },
            { -1415, 10, -4 },
            { -4706, 10, -4 },
            { 4451, 10, -4 },
            { -6857, 10, -4 },
            { 93, 10, -4 },
            { -906, 10, -4 },
            { -1663, 10, -4 },
            { -2499, 10, -4 },
            { -13557, 10, -4 },
            { 9615, 10, -4 },
            { -8248, 10, -4 },
            { 1721, 10, -4 },
            { -7461, 10, -4 },
            { 10403, 10, -4 },
            { 2135, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2011.09.13"
              },
              value sval "0340DC4A00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 809044, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 35648, 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 18266459806736626198",
                "100830 39 18411136926514944356",
                "10411042 1 18194402428296350139",
                "10595046 47 18409166606437765066",
                "10669705 176 18411982430104457598",
                "10670039 82 18411696586734602361",
                "11101153 10 18337956799962210269",
                "11315181 36 18201442514906438667",
                "12082328 90 18343582928437459750",
                "12107183 9 17830165810327885562",
                "12788726 201 18334851706986679123",
                "13073987 5 18409166593711073106",
                "13885169 127 18410575085249044142",
                "13947934 56 18336540521975351850",
                "14118638 360 18260827090429956282",
                "14150022 121 18408602569525230837",
                "14512766 119 18264772069035379444",
                "14933364 13 18341614845673750534",
                "15183329 4 18410575098265730890",
                "15289351 153 18409439273216968306",
                "15328684 2 18042108904780518968",
                "15347591 1 18339642218544732558",
                "15419008 145 18335408055754571368",
                "15419008 42 17843123593663319470",
                "15419008 47 17846494867922706144",
                "1577012 14 18335701599151195978",
                "16126227 98 18198349455685511073",
                "17686467 74 18200028589590630019",
                "17844677 252 18411989069981569522",
                "19427546 20 18410292489475519941",
                "20721686 56 18267021850398596961",
                "21130935 74 18336824200866787282",
                "21236236 1 18412826854865641257",
                "21315763 28 18411982477718473122",
                "21792961 116 17632300047651811490",
                "23559900 14 18267579281662037979",
                "249057 25 17967824863946481396",
                "283562 15 18408040689952381563",
                "3418910 222 18262531414867574860",
                "4073 2 17968943127850669994",
                "4144715 1 18337682940442712610",
                "4325135 7 18340487863287644910",
                "437795 83 18342449322937542133",
                "497634 4 18261108556753006879",
                "58083652 198 15936414472737666268",
                "59567204 34 18412262814339154233",
                "5969126 39 18343577474045206799",
                "6327066 14 18119808007076327181",
                "9831232 110 18057332687445978854"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 55838, 10, -2 },
                { 2604, 10, -2 },
                { 475, 10, -2 },
                { 73, 10, -2 },
                { 5378, 10, -2 },
                { 687, 10, -2 },
                { 6, 10, -2 },
                { 31, 10, -2 },
                { -86, 10, -2 },
                { -1224, 10, -2 },
                { -23, 10, -2 },
                { -36, 10, -2 },
                { 22, 10, -2 },
                { 37, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 1173313, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 3158, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2011.09.13"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            4,
            7,
            16,
            12,
            2,
            9,
            8,
            5,
            6,
            11,
            14,
            3,
            15,
            10,
            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 {
        "40",
        "1 -0.08",
        "10 0.04",
        "11 0.06",
        "12 -0.15",
        "13 -0.15",
        "14 -0.11",
        "15 -0.15",
        "16 -0.15",
        "17 0.66",
        "18 -0.15",
        "19 -0.15",
        "2 -0.65",
        "20 0.03",
        "21 0.1",
        "22 -0.18",
        "23 -0.15",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 0.37",
        "28 0.37",
        "3 -0.57",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.18",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "47 0.5",
        "5 -0.84",
        "6 0.51",
        "7 0.33",
        "9 0.33"
      }
    },
    {
      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 { 8, 10, 0 }
    },
    {
      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 {
        "7",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 5 cation",
        "3 2 3 17 anion",
        "5 1 4 7 9 10 rings",
        "6 20 21 23 24 25 26 rings",
        "6 7 10 12 13 15 16 rings"
      }
    }
  },
  count {
    heavy-atom 28,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 2,
    bond-chiral-def 2,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}