PC-Compound ::= {
  id {
    id cid 5359070
  },
  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
    },
    element {
      cl,
      s,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      10,
      10,
      11,
      11,
      12,
      13,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      30
    },
    aid2 {
      15,
      9,
      12,
      13,
      9,
      10,
      12,
      9,
      11,
      13,
      8,
      14,
      25,
      40,
      15,
      16,
      17,
      18,
      14,
      14,
      19,
      20,
      31,
      21,
      32,
      22,
      33,
      23,
      34,
      23,
      35,
      24,
      36,
      24,
      37,
      38,
      39,
      26,
      27,
      28,
      41,
      29,
      42,
      30,
      43,
      30,
      44,
      45
    },
    order {
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 7,
      ltop -1,
      lbottom 8,
      right 14,
      rtop 12,
      rbottom 13,
      parity any,
      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
      },
      conformers {
        {
          x {
            { -32328, 10, -4 },
            { -28945, 10, -4 },
            { -3642, 10, -4 },
            { 15978, 10, -4 },
            { -16777, 10, -4 },
            { -5971, 10, -4 },
            { 18064, 10, -4 },
            { 28287, 10, -4 },
            { -17133, 10, -4 },
            { -28978, 10, -4 },
            { -7184, 10, -4 },
            { -5116, 10, -4 },
            { 6311, 10, -4 },
            { 6964, 10, -4 },
            { -36721, 10, -4 },
            { -32707, 10, -4 },
            { -3518, 10, -4 },
            { -11999, 10, -4 },
            { -48426, 10, -4 },
            { -44411, 10, -4 },
            { -4691, 10, -4 },
            { -13173, 10, -4 },
            { -52269, 10, -4 },
            { -9519, 10, -4 },
            { 41484, 10, -4 },
            { 52018, 10, -4 },
            { 44191, 10, -4 },
            { 65131, 10, -4 },
            { 57305, 10, -4 },
            { 67775, 10, -4 },
            { -26634, 10, -4 },
            { 304, 10, -4 },
            { -14869, 10, -4 },
            { -54663, 10, -4 },
            { -47396, 10, -4 },
            { -1834, 10, -4 },
            { -16933, 10, -4 },
            { -6138, 10, -3 },
            { -10431, 10, -4 },
            { 26869, 10, -4 },
            { 50101, 10, -4 },
            { 36289, 10, -4 },
            { 73284, 10, -4 },
            { 5937, 10, -3 },
            { 77986, 10, -4 }
          },
          y {
            { -7843, 10, -4 },
            { 11453, 10, -4 },
            { -26498, 10, -4 },
            { 12899, 10, -4 },
            { -8648, 10, -4 },
            { 13095, 10, -4 },
            { -12552, 10, -4 },
            { -3859, 10, -4 },
            { 5229, 10, -4 },
            { -16395, 10, -4 },
            { 27449, 10, -4 },
            { -15354, 10, -4 },
            { 7633, 10, -4 },
            { -6966, 10, -4 },
            { -16655, 10, -4 },
            { -23572, 10, -4 },
            { 35598, 10, -4 },
            { 32811, 10, -4 },
            { -2424, 10, -3 },
            { -31157, 10, -4 },
            { 49439, 10, -4 },
            { 46653, 10, -4 },
            { -31491, 10, -4 },
            { 54965, 10, -4 },
            { -7933, 10, -4 },
            { 1186, 10, -4 },
            { -2114, 10, -3 },
            { -2865, 10, -4 },
            { -2519, 10, -3 },
            { -16051, 10, -4 },
            { -23438, 10, -4 },
            { 31388, 10, -4 },
            { 26402, 10, -4 },
            { -2461, 10, -3 },
            { -36814, 10, -4 },
            { 55912, 10, -4 },
            { 50957, 10, -4 },
            { -37401, 10, -4 },
            { 65742, 10, -4 },
            { 5685, 10, -4 },
            { 11496, 10, -4 },
            { -28529, 10, -4 },
            { 425, 10, -3 },
            { -35457, 10, -4 },
            { -19205, 10, -4 }
          },
          z {
            { 23767, 10, -4 },
            { -17177, 10, -4 },
            { 6193, 10, -4 },
            { 7451, 10, -4 },
            { -253, 10, -3 },
            { -1805, 10, -4 },
            { -3666, 10, -4 },
            { -4807, 10, -4 },
            { -6456, 10, -4 },
            { -1943, 10, -4 },
            { -478, 10, -4 },
            { 1405, 10, -4 },
            { 2152, 10, -4 },
            { -183, 10, -4 },
            { 9572, 10, -4 },
            { -13227, 10, -4 },
            { -11083, 10, -4 },
            { 11368, 10, -4 },
            { 9809, 10, -4 },
            { -12987, 10, -4 },
            { -9809, 10, -4 },
            { 1264, 10, -3 },
            { -147, 10, -3 },
            { 2052, 10, -4 },
            { -2297, 10, -4 },
            { -349, 10, -3 },
            { 141, 10, -3 },
            { -1004, 10, -4 },
            { 3899, 10, -4 },
            { 2692, 10, -4 },
            { -22238, 10, -4 },
            { -20341, 10, -4 },
            { 19657, 10, -4 },
            { 18706, 10, -4 },
            { -21763, 10, -4 },
            { -18048, 10, -4 },
            { 21876, 10, -4 },
            { -1284, 10, -4 },
            { 3044, 10, -4 },
            { -7912, 10, -4 },
            { -6359, 10, -4 },
            { 245, 10, -3 },
            { -1941, 10, -4 },
            { 6776, 10, -4 },
            { 463, 10, -3 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0051C5DE00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1537421, 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 { 50756, 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 {
                "102385 1 18051413959522065974",
                "10411042 1 18411135882980790551",
                "11045515 52 18335698377292766717",
                "11049842 53 14856330068457352027",
                "11101153 10 18336273427134801772",
                "11763715 3 18264508276929240404",
                "11991303 11 17971751073555863517",
                "1200032 147 14058379231442123447",
                "12107183 9 18270696350277599923",
                "12166972 35 18127692845440159427",
                "12342043 65 17316495195518130499",
                "12516196 113 18338234976541395394",
                "12788726 201 18191291690065917905",
                "13140716 1 18410854348048403233",
                "13590594 115 18339084886560839921",
                "13955234 65 17762905767957993443",
                "14347332 77 18409444757362989558",
                "14394314 77 18410577296983200019",
                "14713325 29 18267305335309147378",
                "14955137 171 18266182914552778507",
                "15042514 8 18410858715987711285",
                "15131766 46 15479534465750082016",
                "15361156 5 18192174636933066374",
                "15439362 3 17833264599535994893",
                "16087824 20 18267020562916470173",
                "16114785 44 17913208668289237425",
                "17492 89 18338797789747167614",
                "1813 80 18199202826340943351",
                "20101258 96 18411139134239346040",
                "20739085 24 18200038489384621847",
                "20775438 99 17186690245276826095",
                "21049683 271 18045226195758439804",
                "21120745 212 18411149025739257780",
                "21641784 216 18262818327668066772",
                "21796203 349 17976011900236000971",
                "21927370 108 18336563684427758066",
                "23522609 53 18124909916879961944",
                "23559900 14 18051968414472988627",
                "23845131 108 17616822033088543593",
                "23929065 36 18195785428696452680",
                "24771750 20 17105100993442596884",
                "255183 313 18054526724427156953",
                "283562 15 18334856078540628066",
                "3380486 145 18339373980846794499",
                "3504750 166 18342735170296870358",
                "4015057 19 18117560853836923131",
                "4409770 3 18265048029764386517",
                "469060 322 18338251404658830322",
                "508180 173 18264186120496685311",
                "5104073 3 18265328401541099274",
                "5171179 24 18267009751918919981",
                "57527452 28 15503817059917609409",
                "5969126 39 18411415112058623702",
                "6058803 2 17554615372283700671",
                "6086070 43 18264753498572600647",
                "6697151 62 18194940041921084119",
                "6698420 124 17411061635043340664",
                "6700243 42 17914646937051432284",
                "77188 2 18339078314728542677"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 59144, 10, -2 },
                { 1213, 10, -2 },
                { 663, 10, -2 },
                { 137, 10, -2 },
                { 2193, 10, -2 },
                { 1154, 10, -2 },
                { 27, 10, -2 },
                { -1644, 10, -2 },
                { 33, 10, -2 },
                { -611, 10, -2 },
                { 8, 10, -2 },
                { -184, 10, -2 },
                { 19, 10, -2 },
                { -57, 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 { 1280667, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3237, 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 "2010.05.05"
          },
          value ivec {
            1,
            6,
            5,
            3,
            2,
            4
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "45",
        "1 -0.18",
        "10 0.12",
        "11 0.12",
        "12 0.63",
        "13 0.63",
        "14 0.45",
        "15 0.18",
        "16 -0.15",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.38",
        "20 -0.15",
        "21 -0.15",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
        "25 0.1",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.57",
        "30 -0.15",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.57",
        "40 0.4",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "5 -0.24",
        "6 -0.24",
        "7 -0.49",
        "8 -0.46",
        "9 0.5"
      }
    },
    {
      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 { 44, 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 {
        "10",
        "1 14 anion",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 7 acceptor",
        "1 8 donor",
        "6 10 15 16 19 20 23 rings",
        "6 11 17 18 21 22 24 rings",
        "6 25 26 27 28 29 30 rings",
        "6 5 6 9 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 0,
    bond-chiral-undef 1,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}